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

C29H34N2O3 — CID 134149965

IUPAC(8S,9S,11S,13S,14S,17S)-17-hydroxy-11-methoxy-13-methyl-N-(2-methyl-3-pyridinyl)-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](OC)C[C@@]21C
InChIInChI=1S/C29H34N2O3/c1-5-13-29(33)14-12-23-22-11-8-19-16-20(27(32)31-24-7-6-15-30-18(24)2)9-10-21(19)26(22)25(34-4)17-28(23,29)3/h6-7,9-10,15-16,22-23,25-26,33H,8,11-12,14,17H2,1-4H3,(H,31,32)/t22-,23-,25-,26+,28-,29-/m0/s1
InChIKeyADBWQEWMJROLFZ-HKTRNRTOSA-N
MW458.60 g/mol
LogP4.88
Rot. Bonds3

About (8S,9S,11S,13S,14S,17S)-17-hydroxy-11-methoxy-13-methyl-N-(2-methyl-3-pyridinyl)-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-11-methoxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide (PubChem CID 134149965) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is (8S,9S,11S,13S,14S,17S)-17-hydroxy-11-methoxy-13-methyl-N-(2-methyl-3-pyridinyl)-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-11-methoxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
PubChem CID134149965
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name(8S,9S,11S,13S,14S,17S)-17-hydroxy-11-methoxy-13-methyl-N-(2-methyl-3-pyridinyl)-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](OC)C[C@@]21C
InChIInChI=1S/C29H34N2O3/c1-5-13-29(33)14-12-23-22-11-8-19-16-20(27(32)31-24-7-6-15-30-18(24)2)9-10-21(19)26(22)25(34-4)17-28(23,29)3/h6-7,9-10,15-16,22-23,25-26,33H,8,11-12,14,17H2,1-4H3,(H,31,32)/t22-,23-,25-,26+,28-,29-/m0/s1
InChIKeyADBWQEWMJROLFZ-HKTRNRTOSA-N
XLogP4.88
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.88
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-11-methoxy-13-methyl-N-(2-methyl-3-pyridinyl)-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-11-methoxy-13-methyl-N-(2-methyl-3-pyridinyl)-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-11-methoxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide (CID 134149965) is (8S,9S,11S,13S,14S,17S)-17-hydroxy-11-methoxy-13-methyl-N-(2-methyl-3-pyridinyl)-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-11-methoxy-13-methyl-N-(2-methyl-3-pyridinyl)-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-11-methoxy-13-methyl-N-(2-methyl-3-pyridinyl)-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](OC)C[C@@]21C.
What is the InChIKey of (8S,9S,11S,13S,14S,17S)-17-hydroxy-11-methoxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide?
The InChIKey is ADBWQEWMJROLFZ-HKTRNRTOSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-5-13-29(33)14-12-23-22-11-8-19-16-20(27(32)31-24-7-6-15-30-18(24)2)9-10-21(19)26(22)25(34-4)17-28(23,29)3/h6-7,9-10,15-16,22-23,25-26,33H,8,11-12,14,17H2,1-4H3,(H,31,32)/t22-,23-,25-,26+,28-,29-/m0/s1.
What are the key properties of (8S,9S,11S,13S,14S,17S)-17-hydroxy-11-methoxy-13-methyl-N-(2-methyl-3-pyridinyl)-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-11-methoxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide has a molecular weight of 458.60 g/mol, XLogP of 4.88, 3 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-11-methoxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide is sourced from PubChem (CID 134149965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).