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butyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

HCID 178587708
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Basic information

CAS
86166-09-8
Standard SMILES
CCCCOC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey
WACYAQNAPIXVBI-GVKTZWNSSA-N
Molecular formula
C34H56O3
Average molar mass
512.8 g/mol
Monoisotopic mass
512.42294564

Names & identifiers

Preferred name
butyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
IUPAC
butyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
English name
3-HYDROXY-(3BETA)-URS-12-EN-28-OIC ACID BUTYL ESTER
Molecular formula
C34H56O3
Molecular weight
512.81

Names & synonyms

CHEMBL593182SCHEMBL194720873-HYDROXY-(3BETA)-URS-12-EN-28-OIC ACID BUTYL ESTERUrs-12-en-28-oic acid, 3-hydroxy-, butyl ester, (3β)-

Database identifiers

CAS
86166-09-8
PubChem CID
46227341
ChEMBL
CHEMBL593182

Properties

Computed structural properties

XLogP
8.9
Topological polar surface area
46.5 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
5
Heavy atoms
37
Formal charge
0
Complexity
935

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