(2R,6R,8S,9S,10R,13R,14S,17R)-2,4,6-tribromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C27H41Br3O — CID 14034460

IUPAC(2R,6R,8S,9S,10R,13R,14S,17R)-2,4,6-tribromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](Br)C4=C(Br)C(=O)[C@H](Br)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H41Br3O/c1-15(2)7-6-8-16(3)18-9-10-19-17-13-21(28)23-24(30)25(31)22(29)14-27(23,5)20(17)11-12-26(18,19)4/h15-22H,6-14H2,1-5H3/t16-,17+,18-,19+,20+,21-,22-,26-,27-/m1/s1
InChIKeyBWRSPJHBOVUNND-BJYUHMDZSA-N
MW621.34 g/mol
LogP9.07
Rot. Bonds5

About (2R,6R,8S,9S,10R,13R,14S,17R)-2,4,6-tribromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(2R,6R,8S,9S,10R,13R,14S,17R)-2,4,6-tribromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 14034460) has the molecular formula C27H41Br3O and a molecular weight of 621.34 g/mol. Its IUPAC name is (2R,6R,8S,9S,10R,13R,14S,17R)-2,4,6-tribromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(2R,6R,8S,9S,10R,13R,14S,17R)-2,4,6-tribromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID14034460
Molecular FormulaC27H41Br3O
Molecular Weight621.34 g/mol
Exact Mass618.07
IUPAC Name(2R,6R,8S,9S,10R,13R,14S,17R)-2,4,6-tribromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](Br)C4=C(Br)C(=O)[C@H](Br)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H41Br3O/c1-15(2)7-6-8-16(3)18-9-10-19-17-13-21(28)23-24(30)25(31)22(29)14-27(23,5)20(17)11-12-26(18,19)4/h15-22H,6-14H2,1-5H3/t16-,17+,18-,19+,20+,21-,22-,26-,27-/m1/s1
InChIKeyBWRSPJHBOVUNND-BJYUHMDZSA-N
XLogP9.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.34
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2R,6R,8S,9S,10R,13R,14S,17R)-2,4,6-tribromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

3-[(3S,3aS,5aR,6R,8S,9aS,9bR)-8-bromo-3a,6-dimethyl-3-[(2S)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 125030959
3-[(3S,3aR,5aR,6S,8S,9aR,9bS)-8-bromo-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 93016338
(2R,8R,9S,10S,13R,14S,17R)-2-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 12922210
(2R,5S,8R,9R,10S,13S,14R,17S)-2-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 125033714
(8S,9S,10R,13R,14S,17R)-2,6-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67069988
3-bromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-one
CID 4535173
3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 143167435
(8S,9S,10R,13R,14S)-4-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 50990752
N-[(8S,9S,10R,13R,14S,17R)-4-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 87257893
(5S,8R,9S,10S,13R,14S,17R)-2,3-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 11135219
(8S,9S,10R,13R,14S,17R)-4-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 16680787
(1S,2R,11R,12S,15R,16R)-9-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]tetracyclo[9.7.0.02,7.012,16]octadec-6-en-5-one
CID 156748541

Frequently Asked Questions

What is the IUPAC name of (2R,6R,8S,9S,10R,13R,14S,17R)-2,4,6-tribromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (2R,6R,8S,9S,10R,13R,14S,17R)-2,4,6-tribromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 14034460) is (2R,6R,8S,9S,10R,13R,14S,17R)-2,4,6-tribromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (2R,6R,8S,9S,10R,13R,14S,17R)-2,4,6-tribromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (2R,6R,8S,9S,10R,13R,14S,17R)-2,4,6-tribromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](Br)C4=C(Br)C(=O)[C@H](Br)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (2R,6R,8S,9S,10R,13R,14S,17R)-2,4,6-tribromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is BWRSPJHBOVUNND-BJYUHMDZSA-N. The full InChI is InChI=1S/C27H41Br3O/c1-15(2)7-6-8-16(3)18-9-10-19-17-13-21(28)23-24(30)25(31)22(29)14-27(23,5)20(17)11-12-26(18,19)4/h15-22H,6-14H2,1-5H3/t16-,17+,18-,19+,20+,21-,22-,26-,27-/m1/s1.
What are the key properties of (2R,6R,8S,9S,10R,13R,14S,17R)-2,4,6-tribromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(2R,6R,8S,9S,10R,13R,14S,17R)-2,4,6-tribromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 621.34 g/mol, XLogP of 9.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,8S,9S,10R,13R,14S,17R)-2,4,6-tribromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 14034460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).