(8R,9S,13S,14S,17S)-17-ethynyl-13-methyl-1-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C36H34N2O2 — CID 91556206

IUPAC(8R,9S,13S,14S,17S)-17-ethynyl-13-methyl-1-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC#C[C@@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)cc(-c5ccc(-c6ccc(-c7ccccn7)nc6)cc5)c4[C@H]3CC[C@@]21C
InChIInChI=1S/C36H34N2O2/c1-3-36(40)18-16-31-28-13-11-25-20-27(39)21-30(34(25)29(28)15-17-35(31,36)2)24-9-7-23(8-10-24)26-12-14-33(38-22-26)32-6-4-5-19-37-32/h1,4-10,12,14,19-22,28-29,31,39-40H,11,13,15-18H2,2H3/t28-,29+,31+,35+,36-/m1/s1
InChIKeyIZKMLLBIKCKVMM-RTHIVSBISA-N
MW526.68 g/mol
LogP7.40
Rot. Bonds3

About (8R,9S,13S,14S,17S)-17-ethynyl-13-methyl-1-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S,17S)-17-ethynyl-13-methyl-1-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 91556206) has the molecular formula C36H34N2O2 and a molecular weight of 526.68 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-17-ethynyl-13-methyl-1-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-17-ethynyl-13-methyl-1-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID91556206
Molecular FormulaC36H34N2O2
Molecular Weight526.68 g/mol
Exact Mass526.26
IUPAC Name(8R,9S,13S,14S,17S)-17-ethynyl-13-methyl-1-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC#C[C@@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)cc(-c5ccc(-c6ccc(-c7ccccn7)nc6)cc5)c4[C@H]3CC[C@@]21C
InChIInChI=1S/C36H34N2O2/c1-3-36(40)18-16-31-28-13-11-25-20-27(39)21-30(34(25)29(28)15-17-35(31,36)2)24-9-7-23(8-10-24)26-12-14-33(38-22-26)32-6-4-5-19-37-32/h1,4-10,12,14,19-22,28-29,31,39-40H,11,13,15-18H2,2H3/t28-,29+,31+,35+,36-/m1/s1
InChIKeyIZKMLLBIKCKVMM-RTHIVSBISA-N
XLogP7.40
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8R,9S,13S,14S,17S)-17-ethynyl-13-methyl-1-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-17-ethynyl-13-methyl-1-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9S,13S,14S,17S)-17-ethynyl-13-methyl-1-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 91556206) is (8R,9S,13S,14S,17S)-17-ethynyl-13-methyl-1-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9S,13S,14S,17S)-17-ethynyl-13-methyl-1-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9S,13S,14S,17S)-17-ethynyl-13-methyl-1-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is C#C[C@@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)cc(-c5ccc(-c6ccc(-c7ccccn7)nc6)cc5)c4[C@H]3CC[C@@]21C.
What is the InChIKey of (8R,9S,13S,14S,17S)-17-ethynyl-13-methyl-1-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is IZKMLLBIKCKVMM-RTHIVSBISA-N. The full InChI is InChI=1S/C36H34N2O2/c1-3-36(40)18-16-31-28-13-11-25-20-27(39)21-30(34(25)29(28)15-17-35(31,36)2)24-9-7-23(8-10-24)26-12-14-33(38-22-26)32-6-4-5-19-37-32/h1,4-10,12,14,19-22,28-29,31,39-40H,11,13,15-18H2,2H3/t28-,29+,31+,35+,36-/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-17-ethynyl-13-methyl-1-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,13S,14S,17S)-17-ethynyl-13-methyl-1-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 526.68 g/mol, XLogP of 7.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-17-ethynyl-13-methyl-1-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 91556206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).