(6R,8R,9R,10R,11S,13S,14S,17S)-6-bromo-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-17-prop-1-ynyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

C28H33BrO3 — CID 67643183

IUPAC(6R,8R,9R,10R,11S,13S,14S,17S)-6-bromo-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-17-prop-1-ynyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](Br)C4=CC(=O)CC[C@@H]4[C@H]3[C@@H](c3ccc(OC)cc3)C[C@@]21C
InChIInChI=1S/C28H33BrO3/c1-4-12-28(31)13-11-24-22-15-25(29)21-14-18(30)7-10-20(21)26(22)23(16-27(24,28)2)17-5-8-19(32-3)9-6-17/h5-6,8-9,14,20,22-26,31H,7,10-11,13,15-16H2,1-3H3/t20-,22-,23+,24-,25+,26+,27-,28-/m0/s1
InChIKeyWDSNGKCQTMWERC-RFHQXFPXSA-N
MW497.47 g/mol
LogP5.66
Rot. Bonds2

About (6R,8R,9R,10R,11S,13S,14S,17S)-6-bromo-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-17-prop-1-ynyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

(6R,8R,9R,10R,11S,13S,14S,17S)-6-bromo-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-17-prop-1-ynyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 67643183) has the molecular formula C28H33BrO3 and a molecular weight of 497.47 g/mol. Its IUPAC name is (6R,8R,9R,10R,11S,13S,14S,17S)-6-bromo-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-17-prop-1-ynyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6R,8R,9R,10R,11S,13S,14S,17S)-6-bromo-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-17-prop-1-ynyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID67643183
Molecular FormulaC28H33BrO3
Molecular Weight497.47 g/mol
Exact Mass496.16
IUPAC Name(6R,8R,9R,10R,11S,13S,14S,17S)-6-bromo-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-17-prop-1-ynyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](Br)C4=CC(=O)CC[C@@H]4[C@H]3[C@@H](c3ccc(OC)cc3)C[C@@]21C
InChIInChI=1S/C28H33BrO3/c1-4-12-28(31)13-11-24-22-15-25(29)21-14-18(30)7-10-20(21)26(22)23(16-27(24,28)2)17-5-8-19(32-3)9-6-17/h5-6,8-9,14,20,22-26,31H,7,10-11,13,15-16H2,1-3H3/t20-,22-,23+,24-,25+,26+,27-,28-/m0/s1
InChIKeyWDSNGKCQTMWERC-RFHQXFPXSA-N
XLogP5.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6R,8R,9R,10R,11S,13S,14S,17S)-6-bromo-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-17-prop-1-ynyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,8R,9R,10R,11S,13S,14S,17S)-6-bromo-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-17-prop-1-ynyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (6R,8R,9R,10R,11S,13S,14S,17S)-6-bromo-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-17-prop-1-ynyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (CID 67643183) is (6R,8R,9R,10R,11S,13S,14S,17S)-6-bromo-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-17-prop-1-ynyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (6R,8R,9R,10R,11S,13S,14S,17S)-6-bromo-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-17-prop-1-ynyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6R,8R,9R,10R,11S,13S,14S,17S)-6-bromo-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-17-prop-1-ynyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is CC#C[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](Br)C4=CC(=O)CC[C@@H]4[C@H]3[C@@H](c3ccc(OC)cc3)C[C@@]21C.
What is the InChIKey of (6R,8R,9R,10R,11S,13S,14S,17S)-6-bromo-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-17-prop-1-ynyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is WDSNGKCQTMWERC-RFHQXFPXSA-N. The full InChI is InChI=1S/C28H33BrO3/c1-4-12-28(31)13-11-24-22-15-25(29)21-14-18(30)7-10-20(21)26(22)23(16-27(24,28)2)17-5-8-19(32-3)9-6-17/h5-6,8-9,14,20,22-26,31H,7,10-11,13,15-16H2,1-3H3/t20-,22-,23+,24-,25+,26+,27-,28-/m0/s1.
What are the key properties of (6R,8R,9R,10R,11S,13S,14S,17S)-6-bromo-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-17-prop-1-ynyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
(6R,8R,9R,10R,11S,13S,14S,17S)-6-bromo-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-17-prop-1-ynyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 497.47 g/mol, XLogP of 5.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8R,9R,10R,11S,13S,14S,17S)-6-bromo-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-17-prop-1-ynyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67643183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).