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

C28H30N2O2 — CID 134136493

IUPAC(8S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-prop-1-ynyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(C(=O)Nc5cccnc5C)ccc4C3=CC[C@@]21C
InChIInChI=1S/C28H30N2O2/c1-4-13-28(32)15-12-24-23-10-7-19-17-20(26(31)30-25-6-5-16-29-18(25)2)8-9-21(19)22(23)11-14-27(24,28)3/h5-6,8-9,11,16-17,23-24,32H,7,10,12,14-15H2,1-3H3,(H,30,31)/t23-,24+,27+,28+/m1/s1
InChIKeyQZJGYVBMHZKQSK-JGPKDBRGSA-N
MW426.56 g/mol
LogP5.16
Rot. Bonds2

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

(8S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-prop-1-ynyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide (PubChem CID 134136493) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is (8S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-prop-1-ynyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide.

Molecular Properties

Compound Name(8S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-prop-1-ynyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
PubChem CID134136493
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Name(8S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-prop-1-ynyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(C(=O)Nc5cccnc5C)ccc4C3=CC[C@@]21C
InChIInChI=1S/C28H30N2O2/c1-4-13-28(32)15-12-24-23-10-7-19-17-20(26(31)30-25-6-5-16-29-18(25)2)8-9-21(19)22(23)11-14-27(24,28)3/h5-6,8-9,11,16-17,23-24,32H,7,10,12,14-15H2,1-3H3,(H,30,31)/t23-,24+,27+,28+/m1/s1
InChIKeyQZJGYVBMHZKQSK-JGPKDBRGSA-N
XLogP5.16
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-prop-1-ynyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-prop-1-ynyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide?
The IUPAC name of (8S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-prop-1-ynyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide (CID 134136493) is (8S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-prop-1-ynyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide.
What is the SMILES notation for (8S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-prop-1-ynyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide?
The canonical SMILES for (8S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-prop-1-ynyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(C(=O)Nc5cccnc5C)ccc4C3=CC[C@@]21C.
What is the InChIKey of (8S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-prop-1-ynyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide?
The InChIKey is QZJGYVBMHZKQSK-JGPKDBRGSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-4-13-28(32)15-12-24-23-10-7-19-17-20(26(31)30-25-6-5-16-29-18(25)2)8-9-21(19)22(23)11-14-27(24,28)3/h5-6,8-9,11,16-17,23-24,32H,7,10,12,14-15H2,1-3H3,(H,30,31)/t23-,24+,27+,28+/m1/s1.
What are the key properties of (8S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-prop-1-ynyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide?
(8S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-prop-1-ynyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide has a molecular weight of 426.56 g/mol, XLogP of 5.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-prop-1-ynyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide is sourced from PubChem (CID 134136493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).