(8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-trimethylsilylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide

C30H38N2O3Si — CID 134132246

IUPAC(8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-trimethylsilylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
SMILESCc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@]2(O)C#C[Si](C)(C)C
InChIInChI=1S/C30H38N2O3Si/c1-19-25(7-6-15-31-19)32-28(34)21-9-10-22-20(17-21)8-11-23-24-12-13-30(35,14-16-36(3,4)5)29(24,2)18-26(33)27(22)23/h6-7,9-10,15,17,23-24,26-27,33,35H,8,11-13,18H2,1-5H3,(H,32,34)/t23-,24-,26-,27+,29-,30+/m0/s1
InChIKeyFLEOABKAHZYTNM-SXRKIBQPSA-N
MW502.73 g/mol
LogP5.08
Rot. Bonds2

About (8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-trimethylsilylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide

(8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-trimethylsilylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide (PubChem CID 134132246) has the molecular formula C30H38N2O3Si and a molecular weight of 502.73 g/mol. Its IUPAC name is (8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-trimethylsilylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide.

Molecular Properties

Compound Name(8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-trimethylsilylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
PubChem CID134132246
Molecular FormulaC30H38N2O3Si
Molecular Weight502.73 g/mol
Exact Mass502.27
IUPAC Name(8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-trimethylsilylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
SMILESCc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@]2(O)C#C[Si](C)(C)C
InChIInChI=1S/C30H38N2O3Si/c1-19-25(7-6-15-31-19)32-28(34)21-9-10-22-20(17-21)8-11-23-24-12-13-30(35,14-16-36(3,4)5)29(24,2)18-26(33)27(22)23/h6-7,9-10,15,17,23-24,26-27,33,35H,8,11-13,18H2,1-5H3,(H,32,34)/t23-,24-,26-,27+,29-,30+/m0/s1
InChIKeyFLEOABKAHZYTNM-SXRKIBQPSA-N
XLogP5.08
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.73
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-trimethylsilylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-trimethylsilylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide?
The IUPAC name of (8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-trimethylsilylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide (CID 134132246) is (8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-trimethylsilylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide.
What is the SMILES notation for (8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-trimethylsilylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide?
The canonical SMILES for (8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-trimethylsilylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide is Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@]2(O)C#C[Si](C)(C)C.
What is the InChIKey of (8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-trimethylsilylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide?
The InChIKey is FLEOABKAHZYTNM-SXRKIBQPSA-N. The full InChI is InChI=1S/C30H38N2O3Si/c1-19-25(7-6-15-31-19)32-28(34)21-9-10-22-20(17-21)8-11-23-24-12-13-30(35,14-16-36(3,4)5)29(24,2)18-26(33)27(22)23/h6-7,9-10,15,17,23-24,26-27,33,35H,8,11-13,18H2,1-5H3,(H,32,34)/t23-,24-,26-,27+,29-,30+/m0/s1.
What are the key properties of (8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-trimethylsilylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide?
(8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-trimethylsilylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide has a molecular weight of 502.73 g/mol, XLogP of 5.08, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-trimethylsilylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide is sourced from PubChem (CID 134132246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).