(8S,9S,11S,13S,14S,17S)-11-[(4-chlorophenyl)methoxy]-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

C35H37ClN2O3 — CID 134138613

IUPAC(8S,9S,11S,13S,14S,17S)-11-[(4-chlorophenyl)methoxy]-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](OCc3ccc(Cl)cc3)C[C@@]21C
InChIInChI=1S/C35H37ClN2O3/c1-4-16-35(40)17-15-29-28-14-9-24-19-25(33(39)38-30-6-5-18-37-22(30)2)10-13-27(24)32(28)31(20-34(29,35)3)41-21-23-7-11-26(36)12-8-23/h5-8,10-13,18-19,28-29,31-32,40H,9,14-15,17,20-21H2,1-3H3,(H,38,39)/t28-,29-,31-,32+,34-,35-/m0/s1
InChIKeyQEEBMYAFXXDBRD-LUOXVKAHSA-N
MW569.15 g/mol
LogP7.10
Rot. Bonds5

About (8S,9S,11S,13S,14S,17S)-11-[(4-chlorophenyl)methoxy]-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-[(4-chlorophenyl)methoxy]-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 134138613) has the molecular formula C35H37ClN2O3 and a molecular weight of 569.15 g/mol. Its IUPAC name is (8S,9S,11S,13S,14S,17S)-11-[(4-chlorophenyl)methoxy]-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-[(4-chlorophenyl)methoxy]-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 CID134138613
Molecular FormulaC35H37ClN2O3
Molecular Weight569.15 g/mol
Exact Mass568.25
IUPAC Name(8S,9S,11S,13S,14S,17S)-11-[(4-chlorophenyl)methoxy]-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](OCc3ccc(Cl)cc3)C[C@@]21C
InChIInChI=1S/C35H37ClN2O3/c1-4-16-35(40)17-15-29-28-14-9-24-19-25(33(39)38-30-6-5-18-37-22(30)2)10-13-27(24)32(28)31(20-34(29,35)3)41-21-23-7-11-26(36)12-8-23/h5-8,10-13,18-19,28-29,31-32,40H,9,14-15,17,20-21H2,1-3H3,(H,38,39)/t28-,29-,31-,32+,34-,35-/m0/s1
InChIKeyQEEBMYAFXXDBRD-LUOXVKAHSA-N
XLogP7.10
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.15
LogP ≤ 57.10
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-[(4-chlorophenyl)methoxy]-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-[(4-chlorophenyl)methoxy]-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-[(4-chlorophenyl)methoxy]-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 134138613) is (8S,9S,11S,13S,14S,17S)-11-[(4-chlorophenyl)methoxy]-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-[(4-chlorophenyl)methoxy]-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-[(4-chlorophenyl)methoxy]-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](OCc3ccc(Cl)cc3)C[C@@]21C.
What is the InChIKey of (8S,9S,11S,13S,14S,17S)-11-[(4-chlorophenyl)methoxy]-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 QEEBMYAFXXDBRD-LUOXVKAHSA-N. The full InChI is InChI=1S/C35H37ClN2O3/c1-4-16-35(40)17-15-29-28-14-9-24-19-25(33(39)38-30-6-5-18-37-22(30)2)10-13-27(24)32(28)31(20-34(29,35)3)41-21-23-7-11-26(36)12-8-23/h5-8,10-13,18-19,28-29,31-32,40H,9,14-15,17,20-21H2,1-3H3,(H,38,39)/t28-,29-,31-,32+,34-,35-/m0/s1.
What are the key properties of (8S,9S,11S,13S,14S,17S)-11-[(4-chlorophenyl)methoxy]-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-[(4-chlorophenyl)methoxy]-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 569.15 g/mol, XLogP of 7.10, 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)-11-[(4-chlorophenyl)methoxy]-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 134138613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).