1-[(3S,7S,8S,9S,10R,13S,14S,17S)-7-bromo-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C28H37BrO2 — CID 18649300

IUPAC1-[(3S,7S,8S,9S,10R,13S,14S,17S)-7-bromo-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H](Br)C=C4C[C@@H](OCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H37BrO2/c1-18(30)22-9-10-23-26-24(12-14-28(22,23)3)27(2)13-11-21(15-20(27)16-25(26)29)31-17-19-7-5-4-6-8-19/h4-8,16,21-26H,9-15,17H2,1-3H3/t21-,22+,23-,24-,25+,26-,27-,28+/m0/s1
InChIKeyFJQFCLYUHSSONY-PXGVPZTKSA-N
MW485.51 g/mol
LogP7.11
Rot. Bonds4

About 1-[(3S,7S,8S,9S,10R,13S,14S,17S)-7-bromo-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

1-[(3S,7S,8S,9S,10R,13S,14S,17S)-7-bromo-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 18649300) has the molecular formula C28H37BrO2 and a molecular weight of 485.51 g/mol. Its IUPAC name is 1-[(3S,7S,8S,9S,10R,13S,14S,17S)-7-bromo-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,7S,8S,9S,10R,13S,14S,17S)-7-bromo-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID18649300
Molecular FormulaC28H37BrO2
Molecular Weight485.51 g/mol
Exact Mass484.20
IUPAC Name1-[(3S,7S,8S,9S,10R,13S,14S,17S)-7-bromo-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H](Br)C=C4C[C@@H](OCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H37BrO2/c1-18(30)22-9-10-23-26-24(12-14-28(22,23)3)27(2)13-11-21(15-20(27)16-25(26)29)31-17-19-7-5-4-6-8-19/h4-8,16,21-26H,9-15,17H2,1-3H3/t21-,22+,23-,24-,25+,26-,27-,28+/m0/s1
InChIKeyFJQFCLYUHSSONY-PXGVPZTKSA-N
XLogP7.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(3S,7S,8S,9S,10R,13S,14S,17S)-7-bromo-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,7S,8S,9S,10R,13S,14S,17S)-7-bromo-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(3S,7S,8S,9S,10R,13S,14S,17S)-7-bromo-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 18649300) is 1-[(3S,7S,8S,9S,10R,13S,14S,17S)-7-bromo-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(3S,7S,8S,9S,10R,13S,14S,17S)-7-bromo-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(3S,7S,8S,9S,10R,13S,14S,17S)-7-bromo-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H](Br)C=C4C[C@@H](OCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(3S,7S,8S,9S,10R,13S,14S,17S)-7-bromo-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is FJQFCLYUHSSONY-PXGVPZTKSA-N. The full InChI is InChI=1S/C28H37BrO2/c1-18(30)22-9-10-23-26-24(12-14-28(22,23)3)27(2)13-11-21(15-20(27)16-25(26)29)31-17-19-7-5-4-6-8-19/h4-8,16,21-26H,9-15,17H2,1-3H3/t21-,22+,23-,24-,25+,26-,27-,28+/m0/s1.
What are the key properties of 1-[(3S,7S,8S,9S,10R,13S,14S,17S)-7-bromo-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
1-[(3S,7S,8S,9S,10R,13S,14S,17S)-7-bromo-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 485.51 g/mol, XLogP of 7.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,7S,8S,9S,10R,13S,14S,17S)-7-bromo-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 18649300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).