R 2956

HCID 170652

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Basic information

CAS: 42438-88-0
Standard SMILES: CC1(C)CC2=C3C=C[C@@]4(C)[C@@H](CC[C@@]4(C)O)[C@H]3CCC2=CC1=O
InChIKey: VFKZTCQVCJGPGF-STRKUORWSA-N
Molecular formula: C21H28O2
Average molar mass: 312.4 g/mol
Monoisotopic mass: 312.20893013

Overview

RN given refers to (8 alpha,17 beta)-isomer; structure

Names & identifiers

Preferred name: R 2956
IUPAC: (8R,13S,14S,17R)-17-hydroxy-2,2,13,17-tetramethyl-6,7,8,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-3-one

Names & synonyms

42438-88-0R 2956R-2956RefChem:178407estra-4,9,11-trien-3-one, 17-hydroxy-2,2,17-trimethyl-, (8 alpha,17 beta)-(8R,13S,14S,17R)-17-hydroxy-2,2,13,17-tetramethyl-6,7,8,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-3-one17beta-Hydroxy-2alpha,2beta,17alpha-trimethyl-8alpha-estra-4,9,11-trien-3-one17 beta-hydroxy-2 alpha,2 beta,17 alpha-trimethyl-8 alpha-estra-4,9,11-trien-3-oneEstra-4,9,11-trien-3-one, 17-hydroxy-2,2,17-trimethyl-, (8alpha,17beta)-

Database identifiers

CAS: 42438-88-0
PubChem CID: 170652

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 23
Formal charge: 0
Complexity: 678

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