(3S,5S,8R,9R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C23H37BrO2 — CID 118442725

IUPAC(3S,5S,8R,9R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC=C(CBr)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](O)(COC)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C23H37BrO2/c1-15(13-24)20-6-7-21-19-5-4-16-12-23(25,14-26-3)11-9-17(16)18(19)8-10-22(20,21)2/h16-21,25H,1,4-14H2,2-3H3/t16-,17-,18+,19+,20+,21-,22+,23-/m0/s1
InChIKeyTYUVOIHWXOPMOM-UNIMUPJHSA-N
MW425.45 g/mol
LogP5.58
Rot. Bonds4

About (3S,5S,8R,9R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,5S,8R,9R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 118442725) has the molecular formula C23H37BrO2 and a molecular weight of 425.45 g/mol. Its IUPAC name is (3S,5S,8R,9R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,8R,9R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID118442725
Molecular FormulaC23H37BrO2
Molecular Weight425.45 g/mol
Exact Mass424.20
IUPAC Name(3S,5S,8R,9R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC=C(CBr)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](O)(COC)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C23H37BrO2/c1-15(13-24)20-6-7-21-19-5-4-16-12-23(25,14-26-3)11-9-17(16)18(19)8-10-22(20,21)2/h16-21,25H,1,4-14H2,2-3H3/t16-,17-,18+,19+,20+,21-,22+,23-/m0/s1
InChIKeyTYUVOIHWXOPMOM-UNIMUPJHSA-N
XLogP5.58
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.45
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,5S,8R,9R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,5S,8R,9R,10S,13S,14S,17R)-3-(methoxymethyl)-13-methyl-17-prop-1-en-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442722
(3R,5R,8R,9R,10S,13S,14S,17R)-3-(methoxymethyl)-13-methyl-17-prop-1-en-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442472
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
(3S,5R,8R,9R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442709
2-bromo-1-[(1R,2S,5R,7R,10R,11S,13S,14S)-5-hydroxy-5-(methoxymethyl)-14-methyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone
CID 165371697
(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
(3R,5R,8R,9R,10S,13S,14S,17R)-3-(ethoxymethyl)-13-methyl-17-prop-1-en-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155350027
1-[(1R,2S,5S,7R,11S,12S,15S,16S)-5-hydroxy-5-(methoxymethyl)-16-methyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]ethanone
CID 142332596
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
(3R,5R,8R,9R,10S,13R,14S,17S)-3-(methoxymethyl)-13-methyl-17-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134274910
(3R,5S,8R,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]phenanthrene-17-carbaldehyde
CID 156859439
1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2-(methoxymethyl)-5a-methyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]ethanone
CID 165371728

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,8R,9R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 118442725) is (3S,5S,8R,9R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,8R,9R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,8R,9R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C=C(CBr)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](O)(COC)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of (3S,5S,8R,9R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is TYUVOIHWXOPMOM-UNIMUPJHSA-N. The full InChI is InChI=1S/C23H37BrO2/c1-15(13-24)20-6-7-21-19-5-4-16-12-23(25,14-26-3)11-9-17(16)18(19)8-10-22(20,21)2/h16-21,25H,1,4-14H2,2-3H3/t16-,17-,18+,19+,20+,21-,22+,23-/m0/s1.
What are the key properties of (3S,5S,8R,9R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,5S,8R,9R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 425.45 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 118442725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).