(3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-diol

HCID 397486

Notes Reactions

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Basic information

Standard SMILES: CC1=CC[C@@]2(C)[C@@H]([C@@H]1C)[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O
InChIKey: BNHIQKVOPNHQKO-ZPWDLUOLSA-N
Molecular formula: C30H50O2
Average molar mass: 442.7 g/mol
Monoisotopic mass: 442.38108083

Names & identifiers

Preferred name: (3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-diol
IUPAC: (3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-diol

Names & synonyms

NSC705534CHEMBL1977035FS-8070NSC-705534(3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-diolNCI60_037645Taraxast-20-ene-3.beta.,16.beta.-diol

Database identifiers

PubChem CID: 397486
ChEMBL: CHEMBL1977035

Properties

Computed structural properties

XLogP: 7.5
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 32
Formal charge: 0
Complexity: 814

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Compound notes

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