Summary

IMPPAT Phytochemical identifier: IMPHY011143

Phytochemical name: [(3R,3aS,5aS,5bS,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate

Synonymous chemical names:
sorghumol acetate

External chemical identifiers:
CID:91885233, ZINC:ZINC000096023811, MolPort-035-706-325

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Chemical structure information

SMILES:
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@H]1C2=CC[C@]2([C@@]1(C)CC[C@@]1([C@@H]2CC[C@@H]1C(C)C)C)C)C

InChI:
InChI=1S/C32H52O2/c1-20(2)22-10-13-26-30(22,7)18-19-31(8)24-11-12-25-28(4,5)27(34-21(3)33)15-16-29(25,6)23(24)14-17-32(26,31)9/h14,20,22,24-27H,10-13,15-19H2,1-9H3/t22-,24-,25+,26+,27+,29-,30+,31+,32-/m1/s1

InChIKey:
WQWTUUFHPFYTRZ-HEPYAADOSA-N

DeepSMILES:
CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@H]C6=CC[C@][C@@]6C)CC[C@@][C@@H]6CC[C@@H]5CC)C))))))C)))))C)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCC3C2C1

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: Fernane and Arborinane triterpenoids

NP-Likeness score: 3.205

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Chemical structure download