Summary

IMPPAT Phytochemical identifier: IMPHY000899

Phytochemical name: Olean-18-en-3-ol, acetate, (3beta)-

Synonymous chemical names:
germanicyl acetate, germanicyl-acetate

External chemical identifiers:
CID:44144955

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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(C2CC(C)(C)CC1)C)C)C

InChI:
InChI=1S/C32H54O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h22-26H,10-20H2,1-9H3/t22-,23?,24?,25-,26+,29-,30+,31-,32-/m1/s1

InChIKey:
CKMSWXUYNUPNIS-AYXRHSCJSA-N

DeepSMILES:
CC=O)O[C@H]CC[C@]CC6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@]C6CCC)C)CC6)))))C)))))))))C)))))C

Functional groups:
CC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.816

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Chemical structure download