(8R,9S,10S,11S,13R,14R,17R)-17-acetyl-9-bromo-11-fluoro-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C21H28BrFO2 — CID 125035898

IUPAC(8R,9S,10S,11S,13R,14R,17R)-17-acetyl-9-bromo-11-fluoro-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(Br)[C@@H](F)C[C@]21C
InChIInChI=1S/C21H28BrFO2/c1-12(24)15-6-7-16-17-5-4-13-10-14(25)8-9-20(13,3)21(17,22)18(23)11-19(15,16)2/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19-,20-,21+/m0/s1
InChIKeySDDDBIMFLBKYCQ-KDNRZTQCSA-N
MW411.36 g/mol
LogP5.19
Rot. Bonds1

About (8R,9S,10S,11S,13R,14R,17R)-17-acetyl-9-bromo-11-fluoro-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9S,10S,11S,13R,14R,17R)-17-acetyl-9-bromo-11-fluoro-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 125035898) has the molecular formula C21H28BrFO2 and a molecular weight of 411.36 g/mol. Its IUPAC name is (8R,9S,10S,11S,13R,14R,17R)-17-acetyl-9-bromo-11-fluoro-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10S,11S,13R,14R,17R)-17-acetyl-9-bromo-11-fluoro-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID125035898
Molecular FormulaC21H28BrFO2
Molecular Weight411.36 g/mol
Exact Mass410.13
IUPAC Name(8R,9S,10S,11S,13R,14R,17R)-17-acetyl-9-bromo-11-fluoro-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(Br)[C@@H](F)C[C@]21C
InChIInChI=1S/C21H28BrFO2/c1-12(24)15-6-7-16-17-5-4-13-10-14(25)8-9-20(13,3)21(17,22)18(23)11-19(15,16)2/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19-,20-,21+/m0/s1
InChIKeySDDDBIMFLBKYCQ-KDNRZTQCSA-N
XLogP5.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.36
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (8R,9S,10S,11S,13R,14R,17R)-17-acetyl-9-bromo-11-fluoro-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,11S,13R,14R,17R)-17-acetyl-9-bromo-11-fluoro-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10S,11S,13R,14R,17R)-17-acetyl-9-bromo-11-fluoro-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 125035898) is (8R,9S,10S,11S,13R,14R,17R)-17-acetyl-9-bromo-11-fluoro-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10S,11S,13R,14R,17R)-17-acetyl-9-bromo-11-fluoro-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10S,11S,13R,14R,17R)-17-acetyl-9-bromo-11-fluoro-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(Br)[C@@H](F)C[C@]21C.
What is the InChIKey of (8R,9S,10S,11S,13R,14R,17R)-17-acetyl-9-bromo-11-fluoro-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is SDDDBIMFLBKYCQ-KDNRZTQCSA-N. The full InChI is InChI=1S/C21H28BrFO2/c1-12(24)15-6-7-16-17-5-4-13-10-14(25)8-9-20(13,3)21(17,22)18(23)11-19(15,16)2/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19-,20-,21+/m0/s1.
What are the key properties of (8R,9S,10S,11S,13R,14R,17R)-17-acetyl-9-bromo-11-fluoro-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10S,11S,13R,14R,17R)-17-acetyl-9-bromo-11-fluoro-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 411.36 g/mol, XLogP of 5.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,11S,13R,14R,17R)-17-acetyl-9-bromo-11-fluoro-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 125035898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).