(3S,5R,7R,8S,9S,10R,13R,14S,17R)-7-bromo-3-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one

C29H48BrClO2 — CID 15429586

IUPAC(3S,5R,7R,8S,9S,10R,13R,14S,17R)-7-bromo-3-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](Br)C(=O)[C@@]4(O)C[C@@H](Cl)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C29H48BrClO2/c1-7-19(17(2)3)9-8-18(4)21-10-11-22-24-23(13-14-27(21,22)5)28(6)15-12-20(31)16-29(28,33)26(32)25(24)30/h17-25,33H,7-16H2,1-6H3/t18-,19-,20+,21-,22+,23+,24+,25-,27-,28-,29+/m1/s1
InChIKeyPSEOJIPHKPXGGL-YOQLWHMKSA-N
MW544.06 g/mol
LogP8.02
Rot. Bonds6

About (3S,5R,7R,8S,9S,10R,13R,14S,17R)-7-bromo-3-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one

(3S,5R,7R,8S,9S,10R,13R,14S,17R)-7-bromo-3-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 15429586) has the molecular formula C29H48BrClO2 and a molecular weight of 544.06 g/mol. Its IUPAC name is (3S,5R,7R,8S,9S,10R,13R,14S,17R)-7-bromo-3-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(3S,5R,7R,8S,9S,10R,13R,14S,17R)-7-bromo-3-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID15429586
Molecular FormulaC29H48BrClO2
Molecular Weight544.06 g/mol
Exact Mass542.25
IUPAC Name(3S,5R,7R,8S,9S,10R,13R,14S,17R)-7-bromo-3-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](Br)C(=O)[C@@]4(O)C[C@@H](Cl)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C29H48BrClO2/c1-7-19(17(2)3)9-8-18(4)21-10-11-22-24-23(13-14-27(21,22)5)28(6)15-12-20(31)16-29(28,33)26(32)25(24)30/h17-25,33H,7-16H2,1-6H3/t18-,19-,20+,21-,22+,23+,24+,25-,27-,28-,29+/m1/s1
InChIKeyPSEOJIPHKPXGGL-YOQLWHMKSA-N
XLogP8.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.06
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,5R,7R,8S,9S,10R,13R,14S,17R)-7-bromo-3-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one with MolForge

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Related Compounds

(3S,5S,8R,9R,10R,13R,14R,17S)-3-bromo-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 124867557
(5R,8R,10S,13R,17R)-17-[(5R)-5-ethyl-6-methylheptan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 145259158
(5R,7S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7-(hydroxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 126582641
(3R,5S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 126582633
(5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-dione
CID 175847812
(3S,6S,8S,9S,10R,13R,14S,17R)-6-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 154374864
(8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 67140425
(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one
CID 57200469
17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 85217879
(5S,8R,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 125121407
(2Z,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2-(hydroxymethylidene)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 101473094
(3S,7S,10R,13R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 157009859

Frequently Asked Questions

What is the IUPAC name of (3S,5R,7R,8S,9S,10R,13R,14S,17R)-7-bromo-3-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (3S,5R,7R,8S,9S,10R,13R,14S,17R)-7-bromo-3-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one (CID 15429586) is (3S,5R,7R,8S,9S,10R,13R,14S,17R)-7-bromo-3-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (3S,5R,7R,8S,9S,10R,13R,14S,17R)-7-bromo-3-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (3S,5R,7R,8S,9S,10R,13R,14S,17R)-7-bromo-3-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one is CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](Br)C(=O)[C@@]4(O)C[C@@H](Cl)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.
What is the InChIKey of (3S,5R,7R,8S,9S,10R,13R,14S,17R)-7-bromo-3-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one?
The InChIKey is PSEOJIPHKPXGGL-YOQLWHMKSA-N. The full InChI is InChI=1S/C29H48BrClO2/c1-7-19(17(2)3)9-8-18(4)21-10-11-22-24-23(13-14-27(21,22)5)28(6)15-12-20(31)16-29(28,33)26(32)25(24)30/h17-25,33H,7-16H2,1-6H3/t18-,19-,20+,21-,22+,23+,24+,25-,27-,28-,29+/m1/s1.
What are the key properties of (3S,5R,7R,8S,9S,10R,13R,14S,17R)-7-bromo-3-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one?
(3S,5R,7R,8S,9S,10R,13R,14S,17R)-7-bromo-3-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 544.06 g/mol, XLogP of 8.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,7R,8S,9S,10R,13R,14S,17R)-7-bromo-3-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 15429586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).