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

C23H36Br2O3 — CID 169153738

IUPAC2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S)-17-bromo-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCOC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CCC2(Br)C(=O)CBr)C1
InChIInChI=1S/C23H36Br2O3/c1-20-10-11-22(27,14-28-3)12-15(20)4-5-16-17(20)6-8-21(2)18(16)7-9-23(21,25)19(26)13-24/h15-18,27H,4-14H2,1-3H3/t15-,16+,17-,18-,20-,21-,22+,23?/m0/s1
InChIKeyQVCPTMCMMPLWDR-TXFMULCTSA-N
MW520.35 g/mol
LogP5.50
Rot. Bonds4

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

2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S)-17-bromo-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 169153738) has the molecular formula C23H36Br2O3 and a molecular weight of 520.35 g/mol. Its IUPAC name is 2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S)-17-bromo-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S)-17-bromo-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID169153738
Molecular FormulaC23H36Br2O3
Molecular Weight520.35 g/mol
Exact Mass518.10
IUPAC Name2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S)-17-bromo-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCOC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CCC2(Br)C(=O)CBr)C1
InChIInChI=1S/C23H36Br2O3/c1-20-10-11-22(27,14-28-3)12-15(20)4-5-16-17(20)6-8-21(2)18(16)7-9-23(21,25)19(26)13-24/h15-18,27H,4-14H2,1-3H3/t15-,16+,17-,18-,20-,21-,22+,23?/m0/s1
InChIKeyQVCPTMCMMPLWDR-TXFMULCTSA-N
XLogP5.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.35
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-bromoethanone
CID 87631951
(3R,5R,8R,9S,10S,13S,14S)-3,17-dihydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 169292570
(3R,5S,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 70060312
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexan-1-one
CID 101423977
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrrolidin-1-ylethanone
CID 101423979
1-[(3S,5R,8R,9R,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 176777019
1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 174158816
1-[3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 73026595
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 144732852
N'-[amino-[2-[(3R,5S,9S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]amino]ethanimidamide
CID 172956606
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
2-(4-aminophenyl)sulfanyl-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 21310312

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S)-17-bromo-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S)-17-bromo-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 169153738) is 2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S)-17-bromo-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S)-17-bromo-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S)-17-bromo-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is COC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CCC2(Br)C(=O)CBr)C1.
What is the InChIKey of 2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S)-17-bromo-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is QVCPTMCMMPLWDR-TXFMULCTSA-N. The full InChI is InChI=1S/C23H36Br2O3/c1-20-10-11-22(27,14-28-3)12-15(20)4-5-16-17(20)6-8-21(2)18(16)7-9-23(21,25)19(26)13-24/h15-18,27H,4-14H2,1-3H3/t15-,16+,17-,18-,20-,21-,22+,23?/m0/s1.
What are the key properties of 2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S)-17-bromo-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S)-17-bromo-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 520.35 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S)-17-bromo-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 169153738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).