Summary

SMILES: CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C
InChI: InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey: KZJWDPNRJALLNS-VJSFXXLFSA-N
DeepSMILES: CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C
Scaffold Graph/Node/Bond level: C1=C2CCCCC2C2CCC3CCCC3C2C1
Scaffold Graph/Node level: C1CCC2C(C1)CCC1C3CCCC3CCC21
Scaffold Graph level: C1CCC2C(C1)CCC1C3CCCC3CCC21
Functional groups: CC=C(C)C; CO

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Chemical classification

ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Stigmastanes and derivatives
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Stigmastane steroids

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Synonymous chemical names:
beta -sitosterol, beta sitosterol, beta- sitosterol, beta-sitosteol, beta-sitosterol, phytopherols (β-sitosterol), sitosterol, sitosterol ,beta, sitosterol ,beta-, sitosterol beta-, sitosterol, beta, sitosterol, beta-, sitosterol,beta, sitosterol,beta-, ß-sitosterol, β -sitosterol, β-sitos-terol, β-sitosterol

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External chemical identifiers:
CID:222284; ChEMBL:CHEMBL221542; ChEBI:27693; ZINC:ZINC000004095717; FDASRS:S347WMO6M4; SureChEMBL:SCHEMBL16105; MolPort-001-742-476

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Chemical structure download