Summary

IMPPAT Phytochemical identifier: IMPHY007535

Phytochemical name: 9-Acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

Synonymous chemical names:
acetylbetulinic acid, betulinic acid acetate, betulinic acid, acetyl

External chemical identifiers:
CID:289984

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Chemical structure information

SMILES:
CC(=O)OC1CCC2(C(C1(C)C)CCC1(C2CCC2C1(C)CCC1(C2C(CC1)C(=C)C)C(=O)O)C)C

InChI:
InChI=1S/C32H50O4/c1-19(2)21-11-16-32(27(34)35)18-17-30(7)22(26(21)32)9-10-24-29(6)14-13-25(36-20(3)33)28(4,5)23(29)12-15-31(24,30)8/h21-26H,1,9-18H2,2-8H3,(H,34,35)

InChIKey:
ACWNTJJUZAIOLW-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCCCCC6C)C))CCCC6CCCC6C)CCCC6CCC5))C=C)C))))C=O)O))))))))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

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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: Triterpenoids

NP Classifier Class: Lupane triterpenoids

NP-Likeness score: 3.012

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Chemical structure download