[(2R,5S,8S,9S,10S,11R,13S,14R,17R)-2-bromo-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate

C30H49BrO3 — CID 125030526

IUPAC[(2R,5S,8S,9S,10S,11R,13S,14R,17R)-2-bromo-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)[C@@H]2CC[C@H]3CC(=O)[C@H](Br)C[C@]3(C)[C@H]21
InChIInChI=1S/C30H49BrO3/c1-17(2)18(3)8-9-19(4)23-12-13-24-22-11-10-21-14-26(33)25(31)15-29(21,6)28(22)27(34-20(5)32)16-30(23,24)7/h17-19,21-25,27-28H,8-16H2,1-7H3/t18-,19+,21-,22-,23+,24+,25+,27+,28+,29-,30-/m0/s1
InChIKeyGXFFJSAUBRBFMJ-NAWDTXNDSA-N
MW537.62 g/mol
LogP7.84
Rot. Bonds6

About [(2R,5S,8S,9S,10S,11R,13S,14R,17R)-2-bromo-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate

[(2R,5S,8S,9S,10S,11R,13S,14R,17R)-2-bromo-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate (PubChem CID 125030526) has the molecular formula C30H49BrO3 and a molecular weight of 537.62 g/mol. Its IUPAC name is [(2R,5S,8S,9S,10S,11R,13S,14R,17R)-2-bromo-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate.

Molecular Properties

Compound Name[(2R,5S,8S,9S,10S,11R,13S,14R,17R)-2-bromo-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate
PubChem CID125030526
Molecular FormulaC30H49BrO3
Molecular Weight537.62 g/mol
Exact Mass536.29
IUPAC Name[(2R,5S,8S,9S,10S,11R,13S,14R,17R)-2-bromo-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)[C@@H]2CC[C@H]3CC(=O)[C@H](Br)C[C@]3(C)[C@H]21
InChIInChI=1S/C30H49BrO3/c1-17(2)18(3)8-9-19(4)23-12-13-24-22-11-10-21-14-26(33)25(31)15-29(21,6)28(22)27(34-20(5)32)16-30(23,24)7/h17-19,21-25,27-28H,8-16H2,1-7H3/t18-,19+,21-,22-,23+,24+,25+,27+,28+,29-,30-/m0/s1
InChIKeyGXFFJSAUBRBFMJ-NAWDTXNDSA-N
XLogP7.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R,5S,8S,9S,10S,11R,13S,14R,17R)-2-bromo-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate with MolForge

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Related Compounds

[(3R,5S,8S,9R,10R,11R,13S,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
CID 125031493
[(3R,5S,8R,9R,10S,11R,13S,14R,17S)-11-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-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-yl] acetate
CID 125035903
methyl (4S)-4-[(3R,5R,8S,9S,10S,11R,13R,14S,17R)-3,11-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 99601374
[(3R,5S,8R,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125034944
(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
[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
[(5S,8S,9S,10S,13R,14S,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 20837655
[(8S,9S,10S,13S,14S,17S)-11-acetyloxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22295968
[(8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 54026865
(5S,8S,9R,10S,13R,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 125030709

Frequently Asked Questions

What is the IUPAC name of [(2R,5S,8S,9S,10S,11R,13S,14R,17R)-2-bromo-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate?
The IUPAC name of [(2R,5S,8S,9S,10S,11R,13S,14R,17R)-2-bromo-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate (CID 125030526) is [(2R,5S,8S,9S,10S,11R,13S,14R,17R)-2-bromo-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate.
What is the SMILES notation for [(2R,5S,8S,9S,10S,11R,13S,14R,17R)-2-bromo-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate?
The canonical SMILES for [(2R,5S,8S,9S,10S,11R,13S,14R,17R)-2-bromo-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate is CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)[C@@H]2CC[C@H]3CC(=O)[C@H](Br)C[C@]3(C)[C@H]21.
What is the InChIKey of [(2R,5S,8S,9S,10S,11R,13S,14R,17R)-2-bromo-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate?
The InChIKey is GXFFJSAUBRBFMJ-NAWDTXNDSA-N. The full InChI is InChI=1S/C30H49BrO3/c1-17(2)18(3)8-9-19(4)23-12-13-24-22-11-10-21-14-26(33)25(31)15-29(21,6)28(22)27(34-20(5)32)16-30(23,24)7/h17-19,21-25,27-28H,8-16H2,1-7H3/t18-,19+,21-,22-,23+,24+,25+,27+,28+,29-,30-/m0/s1.
What are the key properties of [(2R,5S,8S,9S,10S,11R,13S,14R,17R)-2-bromo-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate?
[(2R,5S,8S,9S,10S,11R,13S,14R,17R)-2-bromo-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate has a molecular weight of 537.62 g/mol, XLogP of 7.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S,8S,9S,10S,11R,13S,14R,17R)-2-bromo-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate is sourced from PubChem (CID 125030526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).