(8S,9S,13S,14S,17S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid

C25H29NO3 — CID 137370137

IUPAC(8S,9S,13S,14S,17S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
SMILESCOc1cncc([C@H]2CC[C@H]3[C@@H]4CCc5cc(C(=O)O)ccc5[C@H]4CC[C@]23C)c1
InChIInChI=1S/C25H29NO3/c1-25-10-9-20-19-5-4-16(24(27)28)11-15(19)3-6-21(20)23(25)8-7-22(25)17-12-18(29-2)14-26-13-17/h4-5,11-14,20-23H,3,6-10H2,1-2H3,(H,27,28)/t20-,21-,22-,23+,25-/m1/s1
InChIKeyXXKCQXSAUVTDEX-COWNTTACSA-N
MW391.51 g/mol
LogP5.43
Rot. Bonds3

About (8S,9S,13S,14S,17S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid

(8S,9S,13S,14S,17S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid (PubChem CID 137370137) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is (8S,9S,13S,14S,17S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid.

Molecular Properties

Compound Name(8S,9S,13S,14S,17S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
PubChem CID137370137
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name(8S,9S,13S,14S,17S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
SMILESCOc1cncc([C@H]2CC[C@H]3[C@@H]4CCc5cc(C(=O)O)ccc5[C@H]4CC[C@]23C)c1
InChIInChI=1S/C25H29NO3/c1-25-10-9-20-19-5-4-16(24(27)28)11-15(19)3-6-21(20)23(25)8-7-22(25)17-12-18(29-2)14-26-13-17/h4-5,11-14,20-23H,3,6-10H2,1-2H3,(H,27,28)/t20-,21-,22-,23+,25-/m1/s1
InChIKeyXXKCQXSAUVTDEX-COWNTTACSA-N
XLogP5.43
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8S,9S,13S,14S,17S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid with MolForge

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Related Compounds

N,13-dimethyl-N-(3-oxopropyl)-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxamide
CID 137382436
tert-butyl 3-[methyl-(13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonyl)amino]propanoate
CID 137385224
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(8S,9S,13S,14S,17S)-17-ethynyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 22797581
(1S,10S,11S,13S,14S)-5-methoxy-14-methyltetracyclo[8.6.0.02,7.011,14]hexadeca-2(7),3,5-triene-13-carboxylic acid
CID 24983149
3-[[(13S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 90374392
(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 59630580
(8S,9S,13S,14S)-17-(benzhydrylcarbamoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
CID 54134543
trifluoromethyl (8S,9S,13S,14S,17S)-17-(4-methoxybenzoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate
CID 22871644
(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 15251354
[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanol
CID 95561895

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S,17S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
The IUPAC name of (8S,9S,13S,14S,17S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid (CID 137370137) is (8S,9S,13S,14S,17S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid.
What is the SMILES notation for (8S,9S,13S,14S,17S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
The canonical SMILES for (8S,9S,13S,14S,17S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid is COc1cncc([C@H]2CC[C@H]3[C@@H]4CCc5cc(C(=O)O)ccc5[C@H]4CC[C@]23C)c1.
What is the InChIKey of (8S,9S,13S,14S,17S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
The InChIKey is XXKCQXSAUVTDEX-COWNTTACSA-N. The full InChI is InChI=1S/C25H29NO3/c1-25-10-9-20-19-5-4-16(24(27)28)11-15(19)3-6-21(20)23(25)8-7-22(25)17-12-18(29-2)14-26-13-17/h4-5,11-14,20-23H,3,6-10H2,1-2H3,(H,27,28)/t20-,21-,22-,23+,25-/m1/s1.
What are the key properties of (8S,9S,13S,14S,17S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
(8S,9S,13S,14S,17S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid has a molecular weight of 391.51 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S,17S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid is sourced from PubChem (CID 137370137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).