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

C31H38N2O3 — CID 134149674

IUPAC(8S,9S,11S,13S,14S,17S)-17-hex-1-ynyl-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
SMILESCCCCC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(C(=O)Nc5cccnc5C)ccc4[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C31H38N2O3/c1-4-5-6-7-15-31(36)16-14-25-24-13-10-21-18-22(29(35)33-26-9-8-17-32-20(26)2)11-12-23(21)28(24)27(34)19-30(25,31)3/h8-9,11-12,17-18,24-25,27-28,34,36H,4-6,10,13-14,16,19H2,1-3H3,(H,33,35)/t24-,25-,27-,28+,30-,31-/m0/s1
InChIKeyJWRWPJROUOTULB-HIBPFCMCSA-N
MW486.66 g/mol
LogP5.39
Rot. Bonds4

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

(8S,9S,11S,13S,14S,17S)-17-hex-1-ynyl-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide (PubChem CID 134149674) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is (8S,9S,11S,13S,14S,17S)-17-hex-1-ynyl-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-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-hex-1-ynyl-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
PubChem CID134149674
Molecular FormulaC31H38N2O3
Molecular Weight486.66 g/mol
Exact Mass486.29
IUPAC Name(8S,9S,11S,13S,14S,17S)-17-hex-1-ynyl-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
SMILESCCCCC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(C(=O)Nc5cccnc5C)ccc4[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C31H38N2O3/c1-4-5-6-7-15-31(36)16-14-25-24-13-10-21-18-22(29(35)33-26-9-8-17-32-20(26)2)11-12-23(21)28(24)27(34)19-30(25,31)3/h8-9,11-12,17-18,24-25,27-28,34,36H,4-6,10,13-14,16,19H2,1-3H3,(H,33,35)/t24-,25-,27-,28+,30-,31-/m0/s1
InChIKeyJWRWPJROUOTULB-HIBPFCMCSA-N
XLogP5.39
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,9S,11S,13S,14S,17S)-17-hex-1-ynyl-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-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-hex-1-ynyl-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-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-hex-1-ynyl-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide (CID 134149674) is (8S,9S,11S,13S,14S,17S)-17-hex-1-ynyl-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-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-hex-1-ynyl-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-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-hex-1-ynyl-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide is CCCCC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(C(=O)Nc5cccnc5C)ccc4[C@H]3[C@@H](O)C[C@@]21C.
What is the InChIKey of (8S,9S,11S,13S,14S,17S)-17-hex-1-ynyl-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide?
The InChIKey is JWRWPJROUOTULB-HIBPFCMCSA-N. The full InChI is InChI=1S/C31H38N2O3/c1-4-5-6-7-15-31(36)16-14-25-24-13-10-21-18-22(29(35)33-26-9-8-17-32-20(26)2)11-12-23(21)28(24)27(34)19-30(25,31)3/h8-9,11-12,17-18,24-25,27-28,34,36H,4-6,10,13-14,16,19H2,1-3H3,(H,33,35)/t24-,25-,27-,28+,30-,31-/m0/s1.
What are the key properties of (8S,9S,11S,13S,14S,17S)-17-hex-1-ynyl-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide?
(8S,9S,11S,13S,14S,17S)-17-hex-1-ynyl-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide has a molecular weight of 486.66 g/mol, XLogP of 5.39, 4 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)-17-hex-1-ynyl-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide is sourced from PubChem (CID 134149674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).