(6R)-6-[(4aR,6aS,6bS,10aR,11bS)-4,4,6b,10,11b-pentamethyl-3-oxo-2,4a,5,6,6a,7,8,10a-octahydro-1H-benzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid

HCID 178971270

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Basic information

Standard SMILES: CC(=CCC[C@@H](C)C1=C(C)[C@@H]2C=C3[C@@H](CC[C@H]4C(C)(C)C(=O)CC[C@]34C)[C@]2(C)CC1)C(=O)O
InChIKey: AUFPPALHCVZINS-UJJWSJLSSA-N
Molecular formula: C30H44O3
Average molar mass: 452.7 g/mol
Monoisotopic mass: 452.32904527

Overview

(6R)-6-[(4aR,6aS,6bS,10aR,11bS)-4,4,6b,10,11b-pentamethyl-3-oxo-2,4a,5,6,6a,7,8,10a-octahydro-1H-benzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid has been reported in Kadsura coccinea with data available.

Names & identifiers

Preferred name: (6R)-6-[(4aR,6aS,6bS,10aR,11bS)-4,4,6b,10,11b-pentamethyl-3-oxo-2,4a,5,6,6a,7,8,10a-octahydro-1H-benzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid
IUPAC: (6R)-6-[(4aR,6aS,6bS,10aR,11bS)-4,4,6b,10,11b-pentamethyl-3-oxo-2,4a,5,6,6a,7,8,10a-octahydro-1H-benzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid

Properties

Computed structural properties

XLogP: 6.3
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 33
Formal charge: 0
Complexity: 948

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