(8S,9S,11S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-11-phenylmethoxy-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide

C35H38N2O3 — CID 134150995

IUPAC(8S,9S,11S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-11-phenylmethoxy-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(C(=O)Nc5cccnc5C)ccc4[C@H]3[C@@H](OCc3ccccc3)C[C@@]21C
InChIInChI=1S/C35H38N2O3/c1-4-17-35(39)18-16-29-28-15-12-25-20-26(33(38)37-30-11-8-19-36-23(30)2)13-14-27(25)32(28)31(21-34(29,35)3)40-22-24-9-6-5-7-10-24/h5-11,13-14,19-20,28-29,31-32,39H,12,15-16,18,21-22H2,1-3H3,(H,37,38)/t28-,29-,31-,32+,34-,35-/m0/s1
InChIKeySAWJZQKAGPVRMT-LUOXVKAHSA-N
MW534.70 g/mol
LogP6.45
Rot. Bonds5

About (8S,9S,11S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-11-phenylmethoxy-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide

(8S,9S,11S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-11-phenylmethoxy-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide (PubChem CID 134150995) has the molecular formula C35H38N2O3 and a molecular weight of 534.70 g/mol. Its IUPAC name is (8S,9S,11S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-11-phenylmethoxy-17-prop-1-ynyl-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)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-11-phenylmethoxy-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
PubChem CID134150995
Molecular FormulaC35H38N2O3
Molecular Weight534.70 g/mol
Exact Mass534.29
IUPAC Name(8S,9S,11S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-11-phenylmethoxy-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(C(=O)Nc5cccnc5C)ccc4[C@H]3[C@@H](OCc3ccccc3)C[C@@]21C
InChIInChI=1S/C35H38N2O3/c1-4-17-35(39)18-16-29-28-15-12-25-20-26(33(38)37-30-11-8-19-36-23(30)2)13-14-27(25)32(28)31(21-34(29,35)3)40-22-24-9-6-5-7-10-24/h5-11,13-14,19-20,28-29,31-32,39H,12,15-16,18,21-22H2,1-3H3,(H,37,38)/t28-,29-,31-,32+,34-,35-/m0/s1
InChIKeySAWJZQKAGPVRMT-LUOXVKAHSA-N
XLogP6.45
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,9S,11S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-11-phenylmethoxy-17-prop-1-ynyl-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)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-11-phenylmethoxy-17-prop-1-ynyl-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)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-11-phenylmethoxy-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide (CID 134150995) is (8S,9S,11S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-11-phenylmethoxy-17-prop-1-ynyl-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)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-11-phenylmethoxy-17-prop-1-ynyl-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)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-11-phenylmethoxy-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(C(=O)Nc5cccnc5C)ccc4[C@H]3[C@@H](OCc3ccccc3)C[C@@]21C.
What is the InChIKey of (8S,9S,11S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-11-phenylmethoxy-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide?
The InChIKey is SAWJZQKAGPVRMT-LUOXVKAHSA-N. The full InChI is InChI=1S/C35H38N2O3/c1-4-17-35(39)18-16-29-28-15-12-25-20-26(33(38)37-30-11-8-19-36-23(30)2)13-14-27(25)32(28)31(21-34(29,35)3)40-22-24-9-6-5-7-10-24/h5-11,13-14,19-20,28-29,31-32,39H,12,15-16,18,21-22H2,1-3H3,(H,37,38)/t28-,29-,31-,32+,34-,35-/m0/s1.
What are the key properties of (8S,9S,11S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-11-phenylmethoxy-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide?
(8S,9S,11S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-11-phenylmethoxy-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide has a molecular weight of 534.70 g/mol, XLogP of 6.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,11S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-11-phenylmethoxy-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide is sourced from PubChem (CID 134150995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).