(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;pyridine-4-carboxamide

C24H30N2O3 — CID 86293264

IUPAC(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;pyridine-4-carboxamide
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.NC(=O)c1ccncc1
InChIInChI=1S/C18H24O2.C6H6N2O/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;7-6(9)5-1-3-8-4-2-5/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3;1-4H,(H2,7,9)/t14-,15-,16+,17+,18+;/m1./s1
InChIKeyAGZBQDCOFYBMDC-CMZLOHJFSA-N
MW394.52 g/mol
LogP3.79
Rot. Bonds1

About (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;pyridine-4-carboxamide

(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;pyridine-4-carboxamide (PubChem CID 86293264) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;pyridine-4-carboxamide.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;pyridine-4-carboxamide
PubChem CID86293264
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;pyridine-4-carboxamide
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.NC(=O)c1ccncc1
InChIInChI=1S/C18H24O2.C6H6N2O/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;7-6(9)5-1-3-8-4-2-5/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3;1-4H,(H2,7,9)/t14-,15-,16+,17+,18+;/m1./s1
InChIKeyAGZBQDCOFYBMDC-CMZLOHJFSA-N
XLogP3.79
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;pyridine-4-carboxamide?
The IUPAC name of (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;pyridine-4-carboxamide (CID 86293264) is (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;pyridine-4-carboxamide.
What is the SMILES notation for (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;pyridine-4-carboxamide?
The canonical SMILES for (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;pyridine-4-carboxamide is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.NC(=O)c1ccncc1.
What is the InChIKey of (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;pyridine-4-carboxamide?
The InChIKey is AGZBQDCOFYBMDC-CMZLOHJFSA-N. The full InChI is InChI=1S/C18H24O2.C6H6N2O/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;7-6(9)5-1-3-8-4-2-5/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3;1-4H,(H2,7,9)/t14-,15-,16+,17+,18+;/m1./s1.
What are the key properties of (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;pyridine-4-carboxamide?
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;pyridine-4-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 3.79, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;pyridine-4-carboxamide is sourced from PubChem (CID 86293264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).