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

C31H36N2O3 — CID 134137342

IUPAC(8S,9S,11S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-11-prop-2-enoxy-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
SMILESC=CCO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#CC)[C@@H]2CCc3cc(C(=O)Nc4cccnc4C)ccc3[C@H]21
InChIInChI=1S/C31H36N2O3/c1-5-14-31(35)15-13-25-24-12-9-21-18-22(29(34)33-26-8-7-16-32-20(26)3)10-11-23(21)28(24)27(36-17-6-2)19-30(25,31)4/h6-8,10-11,16,18,24-25,27-28,35H,2,9,12-13,15,17,19H2,1,3-4H3,(H,33,34)/t24-,25-,27-,28+,30-,31-/m0/s1
InChIKeyVUQAUTBHSZAMGX-HIBPFCMCSA-N
MW484.64 g/mol
LogP5.43
Rot. Bonds5

About (8S,9S,11S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-11-prop-2-enoxy-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-prop-2-enoxy-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide (PubChem CID 134137342) has the molecular formula C31H36N2O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is (8S,9S,11S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-11-prop-2-enoxy-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-prop-2-enoxy-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
PubChem CID134137342
Molecular FormulaC31H36N2O3
Molecular Weight484.64 g/mol
Exact Mass484.27
IUPAC Name(8S,9S,11S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-11-prop-2-enoxy-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
SMILESC=CCO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#CC)[C@@H]2CCc3cc(C(=O)Nc4cccnc4C)ccc3[C@H]21
InChIInChI=1S/C31H36N2O3/c1-5-14-31(35)15-13-25-24-12-9-21-18-22(29(34)33-26-8-7-16-32-20(26)3)10-11-23(21)28(24)27(36-17-6-2)19-30(25,31)4/h6-8,10-11,16,18,24-25,27-28,35H,2,9,12-13,15,17,19H2,1,3-4H3,(H,33,34)/t24-,25-,27-,28+,30-,31-/m0/s1
InChIKeyVUQAUTBHSZAMGX-HIBPFCMCSA-N
XLogP5.43
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,9S,11S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-11-prop-2-enoxy-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-prop-2-enoxy-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-prop-2-enoxy-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide (CID 134137342) is (8S,9S,11S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-11-prop-2-enoxy-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-prop-2-enoxy-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-prop-2-enoxy-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide is C=CCO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#CC)[C@@H]2CCc3cc(C(=O)Nc4cccnc4C)ccc3[C@H]21.
What is the InChIKey of (8S,9S,11S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-11-prop-2-enoxy-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide?
The InChIKey is VUQAUTBHSZAMGX-HIBPFCMCSA-N. The full InChI is InChI=1S/C31H36N2O3/c1-5-14-31(35)15-13-25-24-12-9-21-18-22(29(34)33-26-8-7-16-32-20(26)3)10-11-23(21)28(24)27(36-17-6-2)19-30(25,31)4/h6-8,10-11,16,18,24-25,27-28,35H,2,9,12-13,15,17,19H2,1,3-4H3,(H,33,34)/t24-,25-,27-,28+,30-,31-/m0/s1.
What are the key properties of (8S,9S,11S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-11-prop-2-enoxy-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-prop-2-enoxy-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide has a molecular weight of 484.64 g/mol, XLogP of 5.43, 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-prop-2-enoxy-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide is sourced from PubChem (CID 134137342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).