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

C30H36N2O4 — CID 90374392

About 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

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 (PubChem CID 90374392) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 90374392
• Molecular Formula: C30H36N2O4
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.27
• IUPAC Name: 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
• SMILES: COc1cncc(C2=CCC3C4CCc5cc(C(=O)NCC(C)(C)C(=O)O)ccc5C4CC[C@]23C)c1
• InChI: InChI=1S/C30H36N2O4/c1-29(2,28(34)35)17-32-27(33)19-6-7-22-18(13-19)5-8-24-23(22)11-12-30(3)25(9-10-26(24)30)20-14-21(36-4)16-31-15-20/h6-7,9,13-16,23-24,26H,5,8,10-12,17H2,1-4H3,(H,32,33)(H,34,35)/t23?,24?,26?,30-/m1/s1
• InChIKey: JIIRAYJVFRDZFJ-IRELBBSQSA-N
• XLogP: 5.48
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cncc(C2=CCC3C4CCc5cc(C(=O)NCC(C)(C)C(=O)O)ccc5C4CC[C@]23C)c1.

What is the InChIKey of 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?

The InChIKey is JIIRAYJVFRDZFJ-IRELBBSQSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-29(2,28(34)35)17-32-27(33)19-6-7-22-18(13-19)5-8-24-23(22)11-12-30(3)25(9-10-26(24)30)20-14-21(36-4)16-31-15-20/h6-7,9,13-16,23-24,26H,5,8,10-12,17H2,1-4H3,(H,32,33)(H,34,35)/t23?,24?,26?,30-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 488.63 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 90374392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).