Summary

IMPPAT Phytochemical identifier: IMPHY003263

Phytochemical name: (4,4,6a,6b,8a,11,11,14b-Octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-yl) acetate

Synonymous chemical names:
isomultiflorenyl-acetate

External chemical identifiers:
CID:3580556

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Chemical structure information

SMILES:
CC(=O)OC1CCC2(C(C1(C)C)CCC1=C2CCC2(C1(C)CCC1(C2CC(C)(C)CC1)C)C)C

InChI:
InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)22-12-15-32(9)25-20-27(2,3)16-17-29(25,6)18-19-31(32,8)23(22)10-11-24(30)28(26,4)5/h24-26H,10-20H2,1-9H3

InChIKey:
IQPSCJJRYFMIOC-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCCCCC6C)C))CCC=C6CCCC6C)CCCC6CCC)C)CC6)))))C)))))C)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C3=C(CCC2C1)C1CCC2CCCCC2C1CC3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acid derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Multiflorane triterpenoids

NP-Likeness score: 3.137

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Chemical structure download