Summary

IMPPAT Phytochemical identifier: IMPHY004705

Phytochemical name: Stigmast-5-en-3-yl acetate

Synonymous chemical names:
beta sitosterol acetate, beta-sitosterol acetate, sitosterol acetate, beta-, sitosterol acetate,beta-, β-sitosterol acetate

External chemical identifiers:
CID:521199, MolPort-003-891-594

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Chemical structure information

SMILES:
CCC(C(C)C)CCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)C)C

InChI:
InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,20-21,23,25-29H,8-10,12-19H2,1-7H3

InChIKey:
PBWOIPCULUXTNY-UHFFFAOYSA-N

DeepSMILES:
CCCCC)C))CCCCCCCC5C)CCCC6CC=CC6C)CCCC6)OC=O)C)))))))))))))))))))C

Functional groups:
CC=C(C)C, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cholestane steroids, Stigmastane steroids

NP-Likeness score: 2.503

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Chemical structure download