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

C25H37BrO3 — CID 70249259

IUPAC1-[(8R,9S,10S,13S,14S,17S)-2-bromo-3-hydroxy-3-(4-hydroxybut-2-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O)(CC#CCO)C(Br)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H37BrO3/c1-16(28)19-8-9-20-18-7-6-17-14-25(29,11-4-5-13-27)22(26)15-24(17,3)21(18)10-12-23(19,20)2/h17-22,27,29H,6-15H2,1-3H3/t17?,18-,19+,20-,21-,22?,23+,24-,25?/m0/s1
InChIKeyBPRPPARHBDXPSN-ZAJPRXBVSA-N
MW465.47 g/mol
LogP4.72
Rot. Bonds2

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

1-[(8R,9S,10S,13S,14S,17S)-2-bromo-3-hydroxy-3-(4-hydroxybut-2-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 70249259) has the molecular formula C25H37BrO3 and a molecular weight of 465.47 g/mol. Its IUPAC name is 1-[(8R,9S,10S,13S,14S,17S)-2-bromo-3-hydroxy-3-(4-hydroxybut-2-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(8R,9S,10S,13S,14S,17S)-2-bromo-3-hydroxy-3-(4-hydroxybut-2-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID70249259
Molecular FormulaC25H37BrO3
Molecular Weight465.47 g/mol
Exact Mass464.19
IUPAC Name1-[(8R,9S,10S,13S,14S,17S)-2-bromo-3-hydroxy-3-(4-hydroxybut-2-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O)(CC#CCO)C(Br)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H37BrO3/c1-16(28)19-8-9-20-18-7-6-17-14-25(29,11-4-5-13-27)22(26)15-24(17,3)21(18)10-12-23(19,20)2/h17-22,27,29H,6-15H2,1-3H3/t17?,18-,19+,20-,21-,22?,23+,24-,25?/m0/s1
InChIKeyBPRPPARHBDXPSN-ZAJPRXBVSA-N
XLogP4.72
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 69464728
1-(2-ethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 145065115
2-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetonitrile
CID 10808280
1-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 45006147
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 11537287
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-(bromomethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 70062184
1-[(3S,5S,10S,13S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71013505
1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(6-hydroxyhex-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 69461687
1-[(3R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(6-hydroxyhex-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 54307682
1-[(2R,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethynyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 87844546
carbanide;1-[2-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;holmium
CID 167482396
2-hydroxy-1-[(3R,8R,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 158918844

Frequently Asked Questions

What is the IUPAC name of 1-[(8R,9S,10S,13S,14S,17S)-2-bromo-3-hydroxy-3-(4-hydroxybut-2-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(8R,9S,10S,13S,14S,17S)-2-bromo-3-hydroxy-3-(4-hydroxybut-2-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 70249259) is 1-[(8R,9S,10S,13S,14S,17S)-2-bromo-3-hydroxy-3-(4-hydroxybut-2-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(8R,9S,10S,13S,14S,17S)-2-bromo-3-hydroxy-3-(4-hydroxybut-2-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(8R,9S,10S,13S,14S,17S)-2-bromo-3-hydroxy-3-(4-hydroxybut-2-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O)(CC#CCO)C(Br)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(8R,9S,10S,13S,14S,17S)-2-bromo-3-hydroxy-3-(4-hydroxybut-2-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is BPRPPARHBDXPSN-ZAJPRXBVSA-N. The full InChI is InChI=1S/C25H37BrO3/c1-16(28)19-8-9-20-18-7-6-17-14-25(29,11-4-5-13-27)22(26)15-24(17,3)21(18)10-12-23(19,20)2/h17-22,27,29H,6-15H2,1-3H3/t17?,18-,19+,20-,21-,22?,23+,24-,25?/m0/s1.
What are the key properties of 1-[(8R,9S,10S,13S,14S,17S)-2-bromo-3-hydroxy-3-(4-hydroxybut-2-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[(8R,9S,10S,13S,14S,17S)-2-bromo-3-hydroxy-3-(4-hydroxybut-2-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 465.47 g/mol, XLogP of 4.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R,9S,10S,13S,14S,17S)-2-bromo-3-hydroxy-3-(4-hydroxybut-2-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 70249259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).