(8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-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

C28H32N2O3 — CID 134148910

IUPAC(8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-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](O)C[C@@]21C
InChIInChI=1S/C28H32N2O3/c1-4-12-28(33)13-11-22-21-10-7-18-15-19(26(32)30-23-6-5-14-29-17(23)2)8-9-20(18)25(21)24(31)16-27(22,28)3/h5-6,8-9,14-15,21-22,24-25,31,33H,7,10-11,13,16H2,1-3H3,(H,30,32)/t21-,22-,24-,25+,27-,28-/m0/s1
InChIKeyYIYAJJJRXKGJPB-FQMQIHGHSA-N
MW444.58 g/mol
LogP4.22
Rot. Bonds2

About (8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-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)-11,17-dihydroxy-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 134148910) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is (8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-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)-11,17-dihydroxy-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 CID134148910
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name(8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-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](O)C[C@@]21C
InChIInChI=1S/C28H32N2O3/c1-4-12-28(33)13-11-22-21-10-7-18-15-19(26(32)30-23-6-5-14-29-17(23)2)8-9-20(18)25(21)24(31)16-27(22,28)3/h5-6,8-9,14-15,21-22,24-25,31,33H,7,10-11,13,16H2,1-3H3,(H,30,32)/t21-,22-,24-,25+,27-,28-/m0/s1
InChIKeyYIYAJJJRXKGJPB-FQMQIHGHSA-N
XLogP4.22
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.22
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-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)-11,17-dihydroxy-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)-11,17-dihydroxy-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 134148910) is (8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-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)-11,17-dihydroxy-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)-11,17-dihydroxy-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](O)C[C@@]21C.
What is the InChIKey of (8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-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 YIYAJJJRXKGJPB-FQMQIHGHSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-4-12-28(33)13-11-22-21-10-7-18-15-19(26(32)30-23-6-5-14-29-17(23)2)8-9-20(18)25(21)24(31)16-27(22,28)3/h5-6,8-9,14-15,21-22,24-25,31,33H,7,10-11,13,16H2,1-3H3,(H,30,32)/t21-,22-,24-,25+,27-,28-/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-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide?
(8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-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 444.58 g/mol, XLogP of 4.22, 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-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide is sourced from PubChem (CID 134148910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).