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

C33H34N2O3 — CID 134141987

IUPAC(8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-phenylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
SMILESCc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@]2(O)C#Cc1ccccc1
InChIInChI=1S/C33H34N2O3/c1-21-28(9-6-18-34-21)35-31(37)24-11-12-25-23(19-24)10-13-26-27-15-17-33(38,16-14-22-7-4-3-5-8-22)32(27,2)20-29(36)30(25)26/h3-9,11-12,18-19,26-27,29-30,36,38H,10,13,15,17,20H2,1-2H3,(H,35,37)/t26-,27-,29-,30+,32-,33-/m0/s1
InChIKeyKOCQWYVXBLIRDI-KJOSVMAWSA-N
MW506.65 g/mol
LogP5.25
Rot. Bonds2

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

(8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-phenylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide (PubChem CID 134141987) has the molecular formula C33H34N2O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is (8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-phenylethynyl)-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)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-phenylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
PubChem CID134141987
Molecular FormulaC33H34N2O3
Molecular Weight506.65 g/mol
Exact Mass506.26
IUPAC Name(8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-phenylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
SMILESCc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@]2(O)C#Cc1ccccc1
InChIInChI=1S/C33H34N2O3/c1-21-28(9-6-18-34-21)35-31(37)24-11-12-25-23(19-24)10-13-26-27-15-17-33(38,16-14-22-7-4-3-5-8-22)32(27,2)20-29(36)30(25)26/h3-9,11-12,18-19,26-27,29-30,36,38H,10,13,15,17,20H2,1-2H3,(H,35,37)/t26-,27-,29-,30+,32-,33-/m0/s1
InChIKeyKOCQWYVXBLIRDI-KJOSVMAWSA-N
XLogP5.25
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-phenylethynyl)-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)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-phenylethynyl)-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)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-phenylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide (CID 134141987) is (8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-phenylethynyl)-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)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-phenylethynyl)-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)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-phenylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide is Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@]2(O)C#Cc1ccccc1.
What is the InChIKey of (8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-phenylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide?
The InChIKey is KOCQWYVXBLIRDI-KJOSVMAWSA-N. The full InChI is InChI=1S/C33H34N2O3/c1-21-28(9-6-18-34-21)35-31(37)24-11-12-25-23(19-24)10-13-26-27-15-17-33(38,16-14-22-7-4-3-5-8-22)32(27,2)20-29(36)30(25)26/h3-9,11-12,18-19,26-27,29-30,36,38H,10,13,15,17,20H2,1-2H3,(H,35,37)/t26-,27-,29-,30+,32-,33-/m0/s1.
What are the key properties of (8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-phenylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide?
(8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-phenylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide has a molecular weight of 506.65 g/mol, XLogP of 5.25, 2 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)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-phenylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide is sourced from PubChem (CID 134141987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).