(1R,9R,10R)-3,10-dihydroxy-13-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide

C31H32N2O5 — CID 131966850

About (1R,9R,10R)-3,10-dihydroxy-13-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide

(1R,9R,10R)-3,10-dihydroxy-13-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide (PubChem CID 131966850) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is (1R,9R,10R)-3,10-dihydroxy-13-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide.

Molecular Properties

• Compound Name: (1R,9R,10R)-3,10-dihydroxy-13-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
• PubChem CID: 131966850
• Molecular Formula: C31H32N2O5
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.23
• IUPAC Name: (1R,9R,10R)-3,10-dihydroxy-13-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
• SMILES: O=C1CC[C@@]2(O)[C@@H]3CCC[C@@]2(C1)c1c(ccc(C(=O)NCCc2ccc(-c4cc[nH]c(=O)c4)cc2)c1O)C3
• InChI: InChI=1S/C31H32N2O5/c34-24-9-13-31(38)23-2-1-12-30(31,18-24)27-22(16-23)7-8-25(28(27)36)29(37)33-14-10-19-3-5-20(6-4-19)21-11-15-32-26(35)17-21/h3-8,11,15,17,23,36,38H,1-2,9-10,12-14,16,18H2,(H,32,35)(H,33,37)/t23-,30-,31-/m1/s1
• InChIKey: RHSVYOJSCDFNBA-SNKHRSMISA-N
• XLogP: 3.80
• TPSA: 119.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-3,10-dihydroxy-13-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?

The IUPAC name of (1R,9R,10R)-3,10-dihydroxy-13-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide (CID 131966850) is (1R,9R,10R)-3,10-dihydroxy-13-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide.

What is the SMILES notation for (1R,9R,10R)-3,10-dihydroxy-13-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?

The canonical SMILES for (1R,9R,10R)-3,10-dihydroxy-13-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide is O=C1CC[C@@]2(O)[C@@H]3CCC[C@@]2(C1)c1c(ccc(C(=O)NCCc2ccc(-c4cc[nH]c(=O)c4)cc2)c1O)C3.

What is the InChIKey of (1R,9R,10R)-3,10-dihydroxy-13-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?

The InChIKey is RHSVYOJSCDFNBA-SNKHRSMISA-N. The full InChI is InChI=1S/C31H32N2O5/c34-24-9-13-31(38)23-2-1-12-30(31,18-24)27-22(16-23)7-8-25(28(27)36)29(37)33-14-10-19-3-5-20(6-4-19)21-11-15-32-26(35)17-21/h3-8,11,15,17,23,36,38H,1-2,9-10,12-14,16,18H2,(H,32,35)(H,33,37)/t23-,30-,31-/m1/s1.

What are the key properties of (1R,9R,10R)-3,10-dihydroxy-13-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?

(1R,9R,10R)-3,10-dihydroxy-13-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 3.80, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R,10R)-3,10-dihydroxy-13-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide is sourced from PubChem (CID 131966850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).