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

C23H33BrO5 — CID 154292389

IUPAC[(3S,5S,7S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-bromo-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C(=O)[C@@H](Br)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12
InChIInChI=1S/C23H33BrO5/c1-12(25)28-14-7-9-22(3)16-8-10-23(4)15(5-6-18(23)29-13(2)26)19(16)20(24)21(27)17(22)11-14/h14-20H,5-11H2,1-4H3/t14-,15-,16-,17+,18-,19-,20-,22+,23-/m0/s1
InChIKeyGELMMWBOMZLURU-LKQNUFHCSA-N
MW469.42 g/mol
LogP4.44
Rot. Bonds2

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

[(3S,5S,7S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-bromo-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 154292389) has the molecular formula C23H33BrO5 and a molecular weight of 469.42 g/mol. Its IUPAC name is [(3S,5S,7S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-bromo-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,7S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-bromo-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID154292389
Molecular FormulaC23H33BrO5
Molecular Weight469.42 g/mol
Exact Mass468.15
IUPAC Name[(3S,5S,7S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-bromo-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C(=O)[C@@H](Br)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12
InChIInChI=1S/C23H33BrO5/c1-12(25)28-14-7-9-22(3)16-8-10-23(4)15(5-6-18(23)29-13(2)26)19(16)20(24)21(27)17(22)11-14/h14-20H,5-11H2,1-4H3/t14-,15-,16-,17+,18-,19-,20-,22+,23-/m0/s1
InChIKeyGELMMWBOMZLURU-LKQNUFHCSA-N
XLogP4.44
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[(3S,8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154186895
[(3R,5R,8R,9S,10S,13R,14R,17R)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125030690
[(3S,5S,8R,9S,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11891936
[(3S,5R,8S,9R,10S,13R,14R,17S)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124904752
[(3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyloxy-10-hydroxy-13-methyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 22800266
[(5S,6R,8R,9S,10R,13S,14S)-17-acetyloxy-6-hydroxy-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 134882960
(3-acetyloxy-3a,5b,10-trimethyl-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluoren-8-yl) acetate
CID 3892665
[(4S,5S,8R,9S,10R,13S,14S,17R)-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 99566226
[(3S,3aS,5aS,5bR,8S,10aR,10bS)-3-acetyloxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluoren-8-yl] acetate
CID 10948400
[(1S,2S,4R,6S,9R,10S,13S,14S,17S)-14-acetyloxy-9,13-dimethyl-3-oxapentacyclo[8.7.0.02,4.04,9.013,17]heptadecan-6-yl] acetate
CID 100932562
[(3R,8R,9R,10R,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11891929
[(5S,9R)-17-acetyloxy-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 45043646

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,7S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-bromo-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5S,7S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-bromo-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 154292389) is [(3S,5S,7S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-bromo-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5S,7S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-bromo-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5S,7S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-bromo-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C(=O)[C@@H](Br)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12.
What is the InChIKey of [(3S,5S,7S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-bromo-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is GELMMWBOMZLURU-LKQNUFHCSA-N. The full InChI is InChI=1S/C23H33BrO5/c1-12(25)28-14-7-9-22(3)16-8-10-23(4)15(5-6-18(23)29-13(2)26)19(16)20(24)21(27)17(22)11-14/h14-20H,5-11H2,1-4H3/t14-,15-,16-,17+,18-,19-,20-,22+,23-/m0/s1.
What are the key properties of [(3S,5S,7S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-bromo-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5S,7S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-bromo-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 469.42 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,7S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-bromo-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 154292389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).