[(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-bromo-3-phenylpropanoate

C36H53BrO2 — CID 124904581

IUPAC[(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-bromo-3-phenylpropanoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@H](Br)Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C36H53BrO2/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-23-28(18-20-35(27,4)32(29)19-21-36(30,31)5)39-34(38)33(37)22-26-12-7-6-8-13-26/h6-8,12-14,24-25,28-33H,9-11,15-23H2,1-5H3/t25-,28+,29+,30-,31-,32+,33-,35+,36-/m1/s1
InChIKeyZODHPXNJFNZLJV-BKFXXLQISA-N
MW597.72 g/mol
LogP9.95
Rot. Bonds9

About [(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-bromo-3-phenylpropanoate

[(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-bromo-3-phenylpropanoate (PubChem CID 124904581) has the molecular formula C36H53BrO2 and a molecular weight of 597.72 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-bromo-3-phenylpropanoate.

Molecular Properties

Compound Name[(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-bromo-3-phenylpropanoate
PubChem CID124904581
Molecular FormulaC36H53BrO2
Molecular Weight597.72 g/mol
Exact Mass596.32
IUPAC Name[(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-bromo-3-phenylpropanoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@H](Br)Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C36H53BrO2/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-23-28(18-20-35(27,4)32(29)19-21-36(30,31)5)39-34(38)33(37)22-26-12-7-6-8-13-26/h6-8,12-14,24-25,28-33H,9-11,15-23H2,1-5H3/t25-,28+,29+,30-,31-,32+,33-,35+,36-/m1/s1
InChIKeyZODHPXNJFNZLJV-BKFXXLQISA-N
XLogP9.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 59.95
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 [(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-bromo-3-phenylpropanoate with MolForge

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Related Compounds

[1-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-oxo-3-phenylpropan-2-yl]-methylidyneazanium
CID 91744043
benzyl [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 99570459
benzyl [(3S,8R,9R,10R,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 11885718
[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-bromopentanoate
CID 124903932
[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-bromopropanoate
CID 124903937
[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-bromopropanoate
CID 51052111
[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-bromopropanoate
CID 124834390
[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-phenoxypropanoate
CID 99570345
[(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-phenoxypropanoate
CID 11885700
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-bromo-3-methylbutanoate
CID 46494785
[(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-bromo-3-methylbutanoate
CID 124904556
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylpropanoate
CID 4190064

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-bromo-3-phenylpropanoate?
The IUPAC name of [(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-bromo-3-phenylpropanoate (CID 124904581) is [(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-bromo-3-phenylpropanoate.
What is the SMILES notation for [(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-bromo-3-phenylpropanoate?
The canonical SMILES for [(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-bromo-3-phenylpropanoate is CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@H](Br)Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-bromo-3-phenylpropanoate?
The InChIKey is ZODHPXNJFNZLJV-BKFXXLQISA-N. The full InChI is InChI=1S/C36H53BrO2/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-23-28(18-20-35(27,4)32(29)19-21-36(30,31)5)39-34(38)33(37)22-26-12-7-6-8-13-26/h6-8,12-14,24-25,28-33H,9-11,15-23H2,1-5H3/t25-,28+,29+,30-,31-,32+,33-,35+,36-/m1/s1.
What are the key properties of [(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-bromo-3-phenylpropanoate?
[(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-bromo-3-phenylpropanoate has a molecular weight of 597.72 g/mol, XLogP of 9.95, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-bromo-3-phenylpropanoate is sourced from PubChem (CID 124904581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).