(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

C26H38O2 — CID 118442574

IUPAC(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
SMILESC=C(CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(C#CC5CC5)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C26H38O2/c1-17(16-27)23-7-8-24-22-6-5-19-15-26(28,13-9-18-3-4-18)14-11-20(19)21(22)10-12-25(23,24)2/h18-24,27-28H,1,3-8,10-12,14-16H2,2H3/t19-,20-,21+,22+,23+,24-,25+,26+/m0/s1
InChIKeyJYLJRGNRAPISKR-GMZCWBSESA-N
MW382.59 g/mol
LogP4.95
Rot. Bonds2

About (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

(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 (PubChem CID 118442574) has the molecular formula C26H38O2 and a molecular weight of 382.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118442574
Molecular FormulaC26H38O2
Molecular Weight382.59 g/mol
Exact Mass382.29
IUPAC Name(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
SMILESC=C(CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(C#CC5CC5)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C26H38O2/c1-17(16-27)23-7-8-24-22-6-5-19-15-26(28,13-9-18-3-4-18)14-11-20(19)21(22)10-12-25(23,24)2/h18-24,27-28H,1,3-8,10-12,14-16H2,2H3/t19-,20-,21+,22+,23+,24-,25+,26+/m0/s1
InChIKeyJYLJRGNRAPISKR-GMZCWBSESA-N
XLogP4.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.59
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(3S,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-13-methyl-17-[3-(triazol-2-yl)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 118442714
(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
1-[(3R,5R,10S,13S,17S)-3-(2-cyclopropylethynyl)-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-(triazol-2-yl)ethanone
CID 118442453
(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
(3S,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-13-methyl-17-[3-(triazol-2-yl)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 118442773
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
(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-13-methyl-17-[3-(tetrazol-2-yl)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;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-13-methyl-17-[3-(tetrazol-2-yl)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;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-13-methyl-17-[3-(tetrazol-2-yl)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 162042050
(3R,5S,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-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 118442561
(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(3-pyrrolidin-1-ylprop-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 118442750
(3R,5S,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-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;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-17-(3-imidazol-1-ylprop-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;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-17-(3-imidazol-1-ylprop-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;(3R,5S,8R,9R,10S,13S,14S,17S)-17-(3-imidazol-1-ylprop-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 159106093
(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-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;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-17-(3-imidazol-1-ylprop-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;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-17-(3-imidazol-1-ylprop-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;(3R,5R,8R,9R,10S,13S,14S,17S)-17-(3-imidazol-1-ylprop-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 159106094

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(C#CC5CC5)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is JYLJRGNRAPISKR-GMZCWBSESA-N. The full InChI is InChI=1S/C26H38O2/c1-17(16-27)23-7-8-24-22-6-5-19-15-26(28,13-9-18-3-4-18)14-11-20(19)21(22)10-12-25(23,24)2/h18-24,27-28H,1,3-8,10-12,14-16H2,2H3/t19-,20-,21+,22+,23+,24-,25+,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 382.59 g/mol, XLogP of 4.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118442574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).