4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]butanoic acid

C29H34N2O4 — CID 86732102

IUPAC4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]butanoic acid
SMILESCOc1cncc(C2=CC[C@H]3[C@@H]4CCc5cc(C(=O)NCCCC(=O)O)ccc5[C@H]4CC[C@]23C)c1
InChIInChI=1S/C29H34N2O4/c1-29-12-11-23-22-7-6-19(28(34)31-13-3-4-27(32)33)14-18(22)5-8-24(23)26(29)10-9-25(29)20-15-21(35-2)17-30-16-20/h6-7,9,14-17,23-24,26H,3-5,8,10-13H2,1-2H3,(H,31,34)(H,32,33)/t23-,24-,26+,29-/m1/s1
InChIKeyINDAGWMOJLGDMS-MTJPYFAZSA-N
MW474.60 g/mol
LogP5.23
Rot. Bonds7

About 4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]butanoic acid

4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]butanoic acid (PubChem CID 86732102) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is 4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]butanoic acid
PubChem CID86732102
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]butanoic acid
SMILESCOc1cncc(C2=CC[C@H]3[C@@H]4CCc5cc(C(=O)NCCCC(=O)O)ccc5[C@H]4CC[C@]23C)c1
InChIInChI=1S/C29H34N2O4/c1-29-12-11-23-22-7-6-19(28(34)31-13-3-4-27(32)33)14-18(22)5-8-24(23)26(29)10-9-25(29)20-15-21(35-2)17-30-16-20/h6-7,9,14-17,23-24,26H,3-5,8,10-13H2,1-2H3,(H,31,34)(H,32,33)/t23-,24-,26+,29-/m1/s1
InChIKeyINDAGWMOJLGDMS-MTJPYFAZSA-N
XLogP5.23
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]butanoic acid (CID 86732102) is 4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]butanoic acid is COc1cncc(C2=CC[C@H]3[C@@H]4CCc5cc(C(=O)NCCCC(=O)O)ccc5[C@H]4CC[C@]23C)c1.
What is the InChIKey of 4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]butanoic acid?
The InChIKey is INDAGWMOJLGDMS-MTJPYFAZSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-29-12-11-23-22-7-6-19(28(34)31-13-3-4-27(32)33)14-18(22)5-8-24(23)26(29)10-9-25(29)20-15-21(35-2)17-30-16-20/h6-7,9,14-17,23-24,26H,3-5,8,10-13H2,1-2H3,(H,31,34)(H,32,33)/t23-,24-,26+,29-/m1/s1.
What are the key properties of 4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]butanoic acid?
4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]butanoic acid has a molecular weight of 474.60 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 86732102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).