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

C24H35BrO3 — CID 20637857

IUPAC2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@](O)(C#CCCO)CC[C@@H]43)[C@@H]1CC[C@@H]2C(=O)CBr
InChIInChI=1S/C24H35BrO3/c1-23-11-8-18-17-9-12-24(28,10-2-3-13-26)14-16(17)4-5-19(18)20(23)6-7-21(23)22(27)15-25/h16-21,26,28H,3-9,11-15H2,1H3/t16-,17+,18-,19-,20+,21-,23+,24-/m1/s1
InChIKeyAVWUXXVAZSGXKN-VLZQRRPNSA-N
MW451.45 g/mol
LogP4.34
Rot. Bonds3

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

2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 20637857) has the molecular formula C24H35BrO3 and a molecular weight of 451.45 g/mol. Its IUPAC name is 2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID20637857
Molecular FormulaC24H35BrO3
Molecular Weight451.45 g/mol
Exact Mass450.18
IUPAC Name2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@](O)(C#CCCO)CC[C@@H]43)[C@@H]1CC[C@@H]2C(=O)CBr
InChIInChI=1S/C24H35BrO3/c1-23-11-8-18-17-9-12-24(28,10-2-3-13-26)14-16(17)4-5-19(18)20(23)6-7-21(23)22(27)15-25/h16-21,26,28H,3-9,11-15H2,1H3/t16-,17+,18-,19-,20+,21-,23+,24-/m1/s1
InChIKeyAVWUXXVAZSGXKN-VLZQRRPNSA-N
XLogP4.34
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 54.34
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 2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

2-bromo-1-[(3R,5S,8R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 158242975
2-bromo-1-[(3R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 147631319
2-bromo-1-[(3R,5R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 146552446
2-bromo-1-[(3S,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 86298221
2-bromo-1-[(2S,5R,11R,15S,16S)-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]ethanone
CID 135176504
(3S,5S,8R,9R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(2-cyclopropylethynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442756
2-bromo-1-[(3S,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 166839719
2-bromo-1-(3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 123282813
2-bromo-1-(3-ethyl-3-methoxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 123432268
(3R,5S,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-17-(3-hydroxyprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442574
[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethynyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethynyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 160610921
(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-17-(2-sulfosulfanylacetyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 71553426

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 20637857) is 2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@](O)(C#CCCO)CC[C@@H]43)[C@@H]1CC[C@@H]2C(=O)CBr.
What is the InChIKey of 2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is AVWUXXVAZSGXKN-VLZQRRPNSA-N. The full InChI is InChI=1S/C24H35BrO3/c1-23-11-8-18-17-9-12-24(28,10-2-3-13-26)14-16(17)4-5-19(18)20(23)6-7-21(23)22(27)15-25/h16-21,26,28H,3-9,11-15H2,1H3/t16-,17+,18-,19-,20+,21-,23+,24-/m1/s1.
What are the key properties of 2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 451.45 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 20637857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).