1.0 2020-04-02 17:52:47 UTC 2025-11-19 03:07:55 UTC FDB097365 Sitosterol-beta C59H102O6 907.459 906.767641004 (2R,5S,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol (2R,5S,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,26-27,30-31,38,41,56H,4-8,10-11,13-16,19,22-25,28-29,32-37,39-40,42-55H2,1-3H3/b12-9-,20-17-,21-18-,30-26-,31-27-,41-38-/t56-/m0/s1 OUDDBCROTIJNID-WZJWWGNTSA-N belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Stigmastanes and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives Aliphatic homopolycyclic compounds 3-beta-hydroxy delta-5-steroids 3-beta-hydroxysteroids C24-propyl sterols and derivatives Cyclic alcohols and derivatives Delta-5-steroids Hydrocarbon derivatives Secondary alcohols Triterpenoids 3-beta-hydroxy-delta-5-steroid 3-beta-hydroxysteroid 3-hydroxy-delta-5-steroid 3-hydroxysteroid Alcohol Aliphatic homopolycyclic compound C24-propyl-sterol-skeleton Cyclic alcohol Delta-5-steroid Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Secondary alcohol Stigmastane-skeleton Triterpenoid logp 7.27 ALOGPS logs -7.35 ALOGPS solubility 1.84e-05 g/l ALOGPS logp 7.84 ChemAxon pka_strongest_acidic 18.2 ChemAxon pka_strongest_basic -1.4 ChemAxon iupac (2R,5S,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol ChemAxon average_mass 907.459 ChemAxon mono_mass 906.767641004 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC ChemAxon formula C59H102O6 ChemAxon inchi InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,26-27,30-31,38,41,56H,4-8,10-11,13-16,19,22-25,28-29,32-37,39-40,42-55H2,1-3H3/b12-9-,20-17-,21-18-,30-26-,31-27-,41-38-/t56-/m0/s1 ChemAxon inchikey OUDDBCROTIJNID-WZJWWGNTSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 129.77 ChemAxon polarizability 53.85 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 241609 Specdb::MsMs 241610 Specdb::MsMs 241611 Specdb::MsMs 243664 Specdb::MsMs 243665 Specdb::MsMs 243666 Alfalfa Type 1 specific Medicago sativa 3879 Almond Type 1 specific Prunus dulcis 3755 Apple Type 1 specific Malus pumila 283210 Apricot Type 1 specific Prunus armeniaca 36596 Avocado Type 1 specific Persea americana 3435 Banana Type 1 specific Musa acuminata 4641 Barley Type 1 specific Hordeum vulgare 4513 Blackcurrant Type 1 specific Ribes nigrum 78511 Brazil nut Type 1 specific Bertholletia excelsa 3645 Broccoli Type 1 specific Brassica oleracea var. italica 36774 Brussel sprouts Type 1 specific Brassica oleracea var. gemmifera 178616 Carrot Type 1 specific Daucus carota ssp. sativus 79200 Cashew nut Type 1 specific Anacardium occidentale 171929 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 Celeriac Type 1 specific Apium graveolens var. rapaceum 278110 Chocolate Type 2 specific Coffee Type 1 generic Coffea 13442 Common bean Type 1 specific Phaseolus vulgaris 3885 Common cabbage Type 1 specific Brassica oleracea 3712 Common hazelnut Type 1 specific Corylus avellana 13451 Common pea Type 1 specific Pisum sativum 3888 Common walnut Type 1 specific Juglans regia 51240 Common wheat Type 1 specific Triticum aestivum 4565 Corn Type 1 specific Zea mays 4577 Cucumber Type 1 specific Cucumis sativus 3659 Dill Type 1 specific Anethum graveolens 40922 European plum Type 1 specific Prunus domestica 3758 Fig Type 1 specific Ficus carica 3494 Flaxseed Type 1 specific Linum usitatissimum 4006 Fruit juice Type 2 specific Garden tomato Type 1 specific Solanum lycopersicum 4081 Grape Type 1 specific Vitis 3603 Grapefruit Type 1 specific Citrus X paradisi 37656 Kale Type 1 specific Brassica napus var. pabularia Kiwi Type 1 specific Actinidia chinensis 3625 Leek Type 1 specific Allium porrum Lemon Type 1 specific Citrus limon 2708 Lettuce Type 1 specific Lactuca sativa 4236 Macadamia nut Type 1 specific Macadamia 4329 Milk (Cow) Type 2 specific 13.925 85.0 0.25 uM Oat Type 1 specific Avena sativa 4498 Olive Type 1 specific Olea europaea 4146 Parsley Type 1 specific Petroselinum crispum 4043 Parsnip Type 1 specific Pastinaca sativa 4041 Passion fruit Type 1 specific Passiflora edulis 78168 Peach Type 1 specific Prunus persica 3760 Peanut Type 1 specific Arachis hypogaea 3818 Pear Type 1 specific Pyrus communis 23211 Pecan nut Type 1 specific Carya illinoinensis 32201 Pepper Type 1 specific Capsicum annuum 4072 Pine nut Type 1 specific Pinus 3337 Pineapple Type 1 specific Ananas comosus 4615 Pistachio Type 1 specific Pistacia vera 55513 Poppy Type 1 specific Papaver 3468 Potato Type 1 specific Solanum tuberosum 4113 Red beetroot Type 1 specific Beta vulgaris var. rubra Redcurrant Type 1 specific Ribes rubrum 175228 Rye Type 1 specific Secale cereale 4550 Spinach Type 1 specific Spinacia oleracea 3562 Strawberry Type 1 specific Fragaria X ananassa 3747 Sunflower Type 1 specific Helianthus annuus 4232 Sweet orange Type 1 specific Citrus sinensis 2711 Vaccinium (Blueberry, Cranberry, Huckleberry) Type 1 specific Vaccinium 13749