(3S,5S,8R,9S,10R,13R,14S,15S,17S)-15-bromo-17-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol

C21H35BrO4 — CID 22803782

IUPAC(3S,5S,8R,9S,10R,13R,14S,15S,17S)-15-bromo-17-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
SMILESC[C@H](O)[C@H]1C[C@H](Br)[C@]2(O)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C
InChIInChI=1S/C21H35BrO4/c1-12(24)17-10-18(22)21(26)16-4-3-13-9-14(25)5-8-20(13,11-23)15(16)6-7-19(17,21)2/h12-18,23-26H,3-11H2,1-2H3/t12-,13-,14-,15-,16+,17+,18-,19+,20+,21+/m0/s1
InChIKeyLAUOAACHJNFLIW-NIMAUANHSA-N
MW431.41 g/mol
LogP2.85
Rot. Bonds2

About (3S,5S,8R,9S,10R,13R,14S,15S,17S)-15-bromo-17-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol

(3S,5S,8R,9S,10R,13R,14S,15S,17S)-15-bromo-17-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol (PubChem CID 22803782) has the molecular formula C21H35BrO4 and a molecular weight of 431.41 g/mol. Its IUPAC name is (3S,5S,8R,9S,10R,13R,14S,15S,17S)-15-bromo-17-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol.

Molecular Properties

Compound Name(3S,5S,8R,9S,10R,13R,14S,15S,17S)-15-bromo-17-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
PubChem CID22803782
Molecular FormulaC21H35BrO4
Molecular Weight431.41 g/mol
Exact Mass430.17
IUPAC Name(3S,5S,8R,9S,10R,13R,14S,15S,17S)-15-bromo-17-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
SMILESC[C@H](O)[C@H]1C[C@H](Br)[C@]2(O)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C
InChIInChI=1S/C21H35BrO4/c1-12(24)17-10-18(22)21(26)16-4-3-13-9-14(25)5-8-20(13,11-23)15(16)6-7-19(17,21)2/h12-18,23-26H,3-11H2,1-2H3/t12-,13-,14-,15-,16+,17+,18-,19+,20+,21+/m0/s1
InChIKeyLAUOAACHJNFLIW-NIMAUANHSA-N
XLogP2.85
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,5S,8R,9S,10R,13R,14S,15S,17S)-15-bromo-17-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol with MolForge

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Related Compounds

[(3S,5S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-(1-hydroxyethyl)-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 70616158
(3R,5S,8S,9S,10R,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 90347089
2-hydroxy-1-[(3R,5S,9S,14S)-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 90251779
(3R,5S,8S,9S,10R,13S,14S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70615254
3-[(3S,5S,8R,9S,10R,13R,14S,16R,17R)-3,14,16-trihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 177439040
(3S,5S,8S,9R,10S,13S,14S,17R)-17-[(1S)-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-ol
CID 11887014
(5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-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-ol
CID 57287852
(5R,17S)-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-ol
CID 130253955
(3R,8S,9S,10S,13S,14S,17S)-17-[(1R)-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-ol
CID 68570485
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-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-ol
CID 6452480
(3R,5R,8R,9S,10S,13S,14S,17S)-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-ol;sulfuric acid
CID 146442694
1-[(5R,8R,9S,10S,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 22213858

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10R,13R,14S,15S,17S)-15-bromo-17-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol?
The IUPAC name of (3S,5S,8R,9S,10R,13R,14S,15S,17S)-15-bromo-17-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol (CID 22803782) is (3S,5S,8R,9S,10R,13R,14S,15S,17S)-15-bromo-17-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol.
What is the SMILES notation for (3S,5S,8R,9S,10R,13R,14S,15S,17S)-15-bromo-17-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol?
The canonical SMILES for (3S,5S,8R,9S,10R,13R,14S,15S,17S)-15-bromo-17-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol is C[C@H](O)[C@H]1C[C@H](Br)[C@]2(O)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,5S,8R,9S,10R,13R,14S,15S,17S)-15-bromo-17-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol?
The InChIKey is LAUOAACHJNFLIW-NIMAUANHSA-N. The full InChI is InChI=1S/C21H35BrO4/c1-12(24)17-10-18(22)21(26)16-4-3-13-9-14(25)5-8-20(13,11-23)15(16)6-7-19(17,21)2/h12-18,23-26H,3-11H2,1-2H3/t12-,13-,14-,15-,16+,17+,18-,19+,20+,21+/m0/s1.
What are the key properties of (3S,5S,8R,9S,10R,13R,14S,15S,17S)-15-bromo-17-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol?
(3S,5S,8R,9S,10R,13R,14S,15S,17S)-15-bromo-17-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol has a molecular weight of 431.41 g/mol, XLogP of 2.85, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9S,10R,13R,14S,15S,17S)-15-bromo-17-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol is sourced from PubChem (CID 22803782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).