(2S,3S,8R,10R)-2-[5-(hydroxymethyl)furan-2-yl]-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

C37H29N3O6 — CID 6640926

About (2S,3S,8R,10R)-2-[5-(hydroxymethyl)furan-2-yl]-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

(2S,3S,8R,10R)-2-[5-(hydroxymethyl)furan-2-yl]-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 6640926) has the molecular formula C37H29N3O6 and a molecular weight of 611.65 g/mol. Its IUPAC name is (2S,3S,8R,10R)-2-[5-(hydroxymethyl)furan-2-yl]-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

Molecular Properties

• Compound Name: (2S,3S,8R,10R)-2-[5-(hydroxymethyl)furan-2-yl]-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• PubChem CID: 6640926
• Molecular Formula: C37H29N3O6
• Molecular Weight: 611.65 g/mol
• Exact Mass: 611.21
• IUPAC Name: (2S,3S,8R,10R)-2-[5-(hydroxymethyl)furan-2-yl]-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• SMILES: O=C1C(c2ccccc2)=CC(=O)[C@@]2(c3ccccc3)[C@@H](c3ccc(CO)o3)C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@@H]12
• InChI: InChI=1S/C37H29N3O6/c41-22-26-16-17-31(46-26)33-27-18-19-38-35(44)39(25-14-8-3-9-15-25)36(45)40(38)30(27)21-29-34(43)28(23-10-4-1-5-11-23)20-32(42)37(29,33)24-12-6-2-7-13-24/h1-18,20,29-30,33,41H,19,21-22H2/t29-,30+,33+,37-/m0/s1
• InChIKey: QAGNIKCCBVVDRL-NYGWVSAZSA-N
• XLogP: 4.34
• TPSA: 116.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.65
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,8R,10R)-2-[5-(hydroxymethyl)furan-2-yl]-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The IUPAC name of (2S,3S,8R,10R)-2-[5-(hydroxymethyl)furan-2-yl]-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 6640926) is (2S,3S,8R,10R)-2-[5-(hydroxymethyl)furan-2-yl]-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

What is the SMILES notation for (2S,3S,8R,10R)-2-[5-(hydroxymethyl)furan-2-yl]-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The canonical SMILES for (2S,3S,8R,10R)-2-[5-(hydroxymethyl)furan-2-yl]-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is O=C1C(c2ccccc2)=CC(=O)[C@@]2(c3ccccc3)[C@@H](c3ccc(CO)o3)C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@@H]12.

What is the InChIKey of (2S,3S,8R,10R)-2-[5-(hydroxymethyl)furan-2-yl]-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The InChIKey is QAGNIKCCBVVDRL-NYGWVSAZSA-N. The full InChI is InChI=1S/C37H29N3O6/c41-22-26-16-17-31(46-26)33-27-18-19-38-35(44)39(25-14-8-3-9-15-25)36(45)40(38)30(27)21-29-34(43)28(23-10-4-1-5-11-23)20-32(42)37(29,33)24-12-6-2-7-13-24/h1-18,20,29-30,33,41H,19,21-22H2/t29-,30+,33+,37-/m0/s1.

What are the key properties of (2S,3S,8R,10R)-2-[5-(hydroxymethyl)furan-2-yl]-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

(2S,3S,8R,10R)-2-[5-(hydroxymethyl)furan-2-yl]-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone has a molecular weight of 611.65 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,8R,10R)-2-[5-(hydroxymethyl)furan-2-yl]-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is sourced from PubChem (CID 6640926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).