(8S,9S,11S,13S,14S,17S)-11-ethoxy-17-hydroxy-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

C30H36N2O3 — CID 134157814

IUPAC(8S,9S,11S,13S,14S,17S)-11-ethoxy-17-hydroxy-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](OCC)C[C@@]21C
InChIInChI=1S/C30H36N2O3/c1-5-14-30(34)15-13-24-23-12-9-20-17-21(28(33)32-25-8-7-16-31-19(25)3)10-11-22(20)27(23)26(35-6-2)18-29(24,30)4/h7-8,10-11,16-17,23-24,26-27,34H,6,9,12-13,15,18H2,1-4H3,(H,32,33)/t23-,24-,26-,27+,29-,30-/m0/s1
InChIKeyHGDZKRTZJOREBE-GYBXLDJFSA-N
MW472.63 g/mol
LogP5.27
Rot. Bonds4

About (8S,9S,11S,13S,14S,17S)-11-ethoxy-17-hydroxy-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)-11-ethoxy-17-hydroxy-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 134157814) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is (8S,9S,11S,13S,14S,17S)-11-ethoxy-17-hydroxy-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)-11-ethoxy-17-hydroxy-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 CID134157814
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC Name(8S,9S,11S,13S,14S,17S)-11-ethoxy-17-hydroxy-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](OCC)C[C@@]21C
InChIInChI=1S/C30H36N2O3/c1-5-14-30(34)15-13-24-23-12-9-20-17-21(28(33)32-25-8-7-16-31-19(25)3)10-11-22(20)27(23)26(35-6-2)18-29(24,30)4/h7-8,10-11,16-17,23-24,26-27,34H,6,9,12-13,15,18H2,1-4H3,(H,32,33)/t23-,24-,26-,27+,29-,30-/m0/s1
InChIKeyHGDZKRTZJOREBE-GYBXLDJFSA-N
XLogP5.27
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.27
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)-11-ethoxy-17-hydroxy-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)-11-ethoxy-17-hydroxy-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)-11-ethoxy-17-hydroxy-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 134157814) is (8S,9S,11S,13S,14S,17S)-11-ethoxy-17-hydroxy-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)-11-ethoxy-17-hydroxy-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)-11-ethoxy-17-hydroxy-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](OCC)C[C@@]21C.
What is the InChIKey of (8S,9S,11S,13S,14S,17S)-11-ethoxy-17-hydroxy-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 HGDZKRTZJOREBE-GYBXLDJFSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-5-14-30(34)15-13-24-23-12-9-20-17-21(28(33)32-25-8-7-16-31-19(25)3)10-11-22(20)27(23)26(35-6-2)18-29(24,30)4/h7-8,10-11,16-17,23-24,26-27,34H,6,9,12-13,15,18H2,1-4H3,(H,32,33)/t23-,24-,26-,27+,29-,30-/m0/s1.
What are the key properties of (8S,9S,11S,13S,14S,17S)-11-ethoxy-17-hydroxy-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)-11-ethoxy-17-hydroxy-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 472.63 g/mol, XLogP of 5.27, 4 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)-11-ethoxy-17-hydroxy-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 134157814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).