(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

C27H45BrO — CID 125033714

IUPAC(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
SMILESCC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)[C@H](Br)C[C@]4(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C27H45BrO/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-25(29)24(28)16-27(19,5)23(20)13-14-26(21,22)4/h17-24H,6-16H2,1-5H3/t18-,19+,20+,21+,22-,23-,24-,26+,27+/m1/s1
InChIKeyDHZKAQAKUFROMZ-HTFDCONISA-N
MW465.56 g/mol
LogP8.05
Rot. Bonds5

About (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

(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 (PubChem CID 125033714) has the molecular formula C27H45BrO and a molecular weight of 465.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125033714
Molecular FormulaC27H45BrO
Molecular Weight465.56 g/mol
Exact Mass464.27
IUPAC Name(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
SMILESCC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)[C@H](Br)C[C@]4(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C27H45BrO/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-25(29)24(28)16-27(19,5)23(20)13-14-26(21,22)4/h17-24H,6-16H2,1-5H3/t18-,19+,20+,21+,22-,23-,24-,26+,27+/m1/s1
InChIKeyDHZKAQAKUFROMZ-HTFDCONISA-N
XLogP8.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2-carbonitrile
CID 54040607
(2R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2-nitro-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 10928167
(2R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2-(trifluoromethylsulfanyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162539998
[10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 540618
[(2R,5S,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 125028769
(9S,10S,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 135022242
(5S,10R,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 16758054
(8R,9S,10S,13R,14S,17R)-2,2-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22212696
(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
1,5-dimethyl-6-(6-methylheptan-2-yl)pentacyclo[11.8.0.02,10.05,9.015,20]henicos-15-en-17-one
CID 624984
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]phenanthren-2-amine
CID 143687353

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)[C@H](Br)C[C@]4(C)[C@@H]3CC[C@]21C.
What is the InChIKey of (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?
The InChIKey is DHZKAQAKUFROMZ-HTFDCONISA-N. The full InChI is InChI=1S/C27H45BrO/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-25(29)24(28)16-27(19,5)23(20)13-14-26(21,22)4/h17-24H,6-16H2,1-5H3/t18-,19+,20+,21+,22-,23-,24-,26+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 465.56 g/mol, XLogP of 8.05, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125033714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).