(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;pyridine-3-carboxylic acid

C24H27NO4 — CID 67747554

IUPAC(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;pyridine-3-carboxylic acid
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O.O=C(O)c1cccnc1
InChIInChI=1S/C18H22O2.C6H5NO2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;8-6(9)5-2-1-3-7-4-5/h3,5,10,14-16,19H,2,4,6-9H2,1H3;1-4H,(H,8,9)/t14-,15-,16+,18+;/m1./s1
InChIKeyZGTCBCUJMLXFJL-ZFINNJDLSA-N
MW393.48 g/mol
LogP4.60
Rot. Bonds1

About (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;pyridine-3-carboxylic acid

(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;pyridine-3-carboxylic acid (PubChem CID 67747554) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;pyridine-3-carboxylic acid
PubChem CID67747554
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;pyridine-3-carboxylic acid
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O.O=C(O)c1cccnc1
InChIInChI=1S/C18H22O2.C6H5NO2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;8-6(9)5-2-1-3-7-4-5/h3,5,10,14-16,19H,2,4,6-9H2,1H3;1-4H,(H,8,9)/t14-,15-,16+,18+;/m1./s1
InChIKeyZGTCBCUJMLXFJL-ZFINNJDLSA-N
XLogP4.60
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;pyridine-3-carboxylic acid?
The IUPAC name of (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;pyridine-3-carboxylic acid (CID 67747554) is (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;pyridine-3-carboxylic acid.
What is the SMILES notation for (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;pyridine-3-carboxylic acid?
The canonical SMILES for (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;pyridine-3-carboxylic acid is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O.O=C(O)c1cccnc1.
What is the InChIKey of (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;pyridine-3-carboxylic acid?
The InChIKey is ZGTCBCUJMLXFJL-ZFINNJDLSA-N. The full InChI is InChI=1S/C18H22O2.C6H5NO2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;8-6(9)5-2-1-3-7-4-5/h3,5,10,14-16,19H,2,4,6-9H2,1H3;1-4H,(H,8,9)/t14-,15-,16+,18+;/m1./s1.
What are the key properties of (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;pyridine-3-carboxylic acid?
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;pyridine-3-carboxylic acid has a molecular weight of 393.48 g/mol, XLogP of 4.60, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;pyridine-3-carboxylic acid is sourced from PubChem (CID 67747554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).