(8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-17-(3-methylbut-1-ynyl)-N-(2-methyl-3-pyridinyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide

C30H36N2O3 — CID 134141623

IUPAC(8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-17-(3-methylbut-1-ynyl)-N-(2-methyl-3-pyridinyl)-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#CC(C)C
InChIInChI=1S/C30H36N2O3/c1-18(2)11-13-30(35)14-12-24-23-10-7-20-16-21(28(34)32-25-6-5-15-31-19(25)3)8-9-22(20)27(23)26(33)17-29(24,30)4/h5-6,8-9,15-16,18,23-24,26-27,33,35H,7,10,12,14,17H2,1-4H3,(H,32,34)/t23-,24-,26-,27+,29-,30-/m0/s1
InChIKeyAFNGPPDCJVQJQX-GYBXLDJFSA-N
MW472.63 g/mol
LogP4.86
Rot. Bonds2

About (8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-17-(3-methylbut-1-ynyl)-N-(2-methyl-3-pyridinyl)-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-17-(3-methylbut-1-ynyl)-N-(2-methyl-3-pyridinyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide (PubChem CID 134141623) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is (8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-17-(3-methylbut-1-ynyl)-N-(2-methyl-3-pyridinyl)-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-17-(3-methylbut-1-ynyl)-N-(2-methyl-3-pyridinyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
PubChem CID134141623
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC Name(8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-17-(3-methylbut-1-ynyl)-N-(2-methyl-3-pyridinyl)-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#CC(C)C
InChIInChI=1S/C30H36N2O3/c1-18(2)11-13-30(35)14-12-24-23-10-7-20-16-21(28(34)32-25-6-5-15-31-19(25)3)8-9-22(20)27(23)26(33)17-29(24,30)4/h5-6,8-9,15-16,18,23-24,26-27,33,35H,7,10,12,14,17H2,1-4H3,(H,32,34)/t23-,24-,26-,27+,29-,30-/m0/s1
InChIKeyAFNGPPDCJVQJQX-GYBXLDJFSA-N
XLogP4.86
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.86
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-17-(3-methylbut-1-ynyl)-N-(2-methyl-3-pyridinyl)-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-17-(3-methylbut-1-ynyl)-N-(2-methyl-3-pyridinyl)-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-17-(3-methylbut-1-ynyl)-N-(2-methyl-3-pyridinyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide (CID 134141623) is (8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-17-(3-methylbut-1-ynyl)-N-(2-methyl-3-pyridinyl)-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-17-(3-methylbut-1-ynyl)-N-(2-methyl-3-pyridinyl)-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-17-(3-methylbut-1-ynyl)-N-(2-methyl-3-pyridinyl)-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#CC(C)C.
What is the InChIKey of (8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-17-(3-methylbut-1-ynyl)-N-(2-methyl-3-pyridinyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide?
The InChIKey is AFNGPPDCJVQJQX-GYBXLDJFSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-18(2)11-13-30(35)14-12-24-23-10-7-20-16-21(28(34)32-25-6-5-15-31-19(25)3)8-9-22(20)27(23)26(33)17-29(24,30)4/h5-6,8-9,15-16,18,23-24,26-27,33,35H,7,10,12,14,17H2,1-4H3,(H,32,34)/t23-,24-,26-,27+,29-,30-/m0/s1.
What are the key properties of (8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-17-(3-methylbut-1-ynyl)-N-(2-methyl-3-pyridinyl)-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-17-(3-methylbut-1-ynyl)-N-(2-methyl-3-pyridinyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide has a molecular weight of 472.63 g/mol, XLogP of 4.86, 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-17-(3-methylbut-1-ynyl)-N-(2-methyl-3-pyridinyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide is sourced from PubChem (CID 134141623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).