Summary

IMPPAT Phytochemical identifier: IMPHY011446

Phytochemical name: beta-Sitosterol behenate

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

External chemical identifiers:
CID:15599871

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCC(C(C)C)CC)C)C)C1)C

InChI:
InChI=1S/C51H92O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-49(52)53-44-35-37-50(6)43(39-44)31-32-45-47-34-33-46(51(47,7)38-36-48(45)50)41(5)29-30-42(9-2)40(3)4/h31,40-42,44-48H,8-30,32-39H2,1-7H3

InChIKey:
KESLVCKDQOQELG-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCCCCC=O)OCCCCC=CCCC6CCCC6CCC5CCCCCC)C))CC)))))C))))))C))))))))C6))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: Stigmastane steroids

NP-Likeness score: 1.546

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Chemical structure download