Summary

IMPPAT Phytochemical identifier: IMPHY005275

Phytochemical name: Calotropenyl acetate

Synonymous chemical names:
calotropenyl acetate

External chemical identifiers:
CID:189540

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Chemical structure information

SMILES:
CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2C(=C)[C@H](C)CC1)C)C)C

InChI:
InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h20,23-27H,2,10-19H2,1,3-9H3/t20-,23-,24?,25-,26+,27-,29-,30+,31-,32-/m1/s1

InChIKey:
OEKBQFGXHADTCO-JWTKACPUSA-N

DeepSMILES:
CC=O)O[C@H]CC[C@]CC6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@][C@@H]6C=C)[C@H]C)CC6)))))C)))))))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2CCC3C4CCC5CCCCC5C4CCC3C12

Scaffold Graph/Node level:
CC1CCCC2CCC3C4CCC5CCCCC5C4CCC3C12

Scaffold Graph level:
CC1CCCC2CCC3C4CCC5CCCCC5C4CCC3C12

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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: Ursane and Taraxastane triterpenoids

NP-Likeness score: 2.997

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Chemical structure download