Summary

IMPPAT Phytochemical identifier: IMPHY006472

Phytochemical name: 31-Norcyclolaudenol acetate

Synonymous chemical names:
31-norcyclolaudenol

External chemical identifiers:
CID:6427335

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Chemical structure information

SMILES:
CC(=O)OC1CCC23[C@H](C1(C)C)CCC1C3(C2)CCC2(C1CCC2C(CCC(C(=C)C)C)C)C

InChI:
InChI=1S/C32H52O2/c1-20(2)21(3)9-10-22(4)24-11-12-25-26-13-14-27-29(6,7)28(34-23(5)33)15-16-32(27)19-31(26,32)18-17-30(24,25)8/h21-22,24-28H,1,9-19H2,2-8H3/t21?,22?,24?,25?,26?,27-,28?,30?,31?,32?/m0/s1

InChIKey:
QIUMNCOQNZKHEF-JBRXSQPKSA-N

DeepSMILES:
CC=O)OCCCC[C@H]C6C)C))CCCC6C7)CCCC6CCC5CCCCC=C)C))C))))C))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC34CC35CCCCC5CCC4C2C1

Scaffold Graph/Node level:
C1CC2CCC34CC35CCCCC5CCC4C2C1

Scaffold Graph level:
C1CC2CCC34CC35CCCCC5CCC4C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid esters

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids, Triterpenoids

NP Classifier Class: Cholestane steroids, Cycloartane triterpenoids

NP-Likeness score: 3.203

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Chemical structure download