(3S,7S,10S,14R)-6,10-dibenzyl-14-hydroxy-17-nitro-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),15,18-triene-8,11-dione

C29H30N4O6 — CID 11272540

About (3S,7S,10S,14R)-6,10-dibenzyl-14-hydroxy-17-nitro-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),15,18-triene-8,11-dione

(3S,7S,10S,14R)-6,10-dibenzyl-14-hydroxy-17-nitro-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),15,18-triene-8,11-dione (PubChem CID 11272540) has the molecular formula C29H30N4O6 and a molecular weight of 530.58 g/mol. Its IUPAC name is (3S,7S,10S,14R)-6,10-dibenzyl-14-hydroxy-17-nitro-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),15,18-triene-8,11-dione.

Molecular Properties

• Compound Name: (3S,7S,10S,14R)-6,10-dibenzyl-14-hydroxy-17-nitro-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),15,18-triene-8,11-dione
• PubChem CID: 11272540
• Molecular Formula: C29H30N4O6
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.22
• IUPAC Name: (3S,7S,10S,14R)-6,10-dibenzyl-14-hydroxy-17-nitro-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),15,18-triene-8,11-dione
• SMILES: O=C1NC[C@H](O)c2ccc(c([N+](=O)[O-])c2)O[C@H]2CCN(Cc3ccccc3)[C@@H]2C(=O)N[C@H]1Cc1ccccc1
• InChI: InChI=1S/C29H30N4O6/c34-24-17-30-28(35)22(15-19-7-3-1-4-8-19)31-29(36)27-26(13-14-32(27)18-20-9-5-2-6-10-20)39-25-12-11-21(24)16-23(25)33(37)38/h1-12,16,22,24,26-27,34H,13-15,17-18H2,(H,30,35)(H,31,36)/t22-,24-,26-,27-/m0/s1
• InChIKey: PAUOKYSEGHHMSE-YWRKFBSTSA-N
• XLogP: 2.51
• TPSA: 134.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,7S,10S,14R)-6,10-dibenzyl-14-hydroxy-17-nitro-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),15,18-triene-8,11-dione?

The IUPAC name of (3S,7S,10S,14R)-6,10-dibenzyl-14-hydroxy-17-nitro-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),15,18-triene-8,11-dione (CID 11272540) is (3S,7S,10S,14R)-6,10-dibenzyl-14-hydroxy-17-nitro-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),15,18-triene-8,11-dione.

What is the SMILES notation for (3S,7S,10S,14R)-6,10-dibenzyl-14-hydroxy-17-nitro-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),15,18-triene-8,11-dione?

The canonical SMILES for (3S,7S,10S,14R)-6,10-dibenzyl-14-hydroxy-17-nitro-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),15,18-triene-8,11-dione is O=C1NC[C@H](O)c2ccc(c([N+](=O)[O-])c2)O[C@H]2CCN(Cc3ccccc3)[C@@H]2C(=O)N[C@H]1Cc1ccccc1.

What is the InChIKey of (3S,7S,10S,14R)-6,10-dibenzyl-14-hydroxy-17-nitro-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),15,18-triene-8,11-dione?

The InChIKey is PAUOKYSEGHHMSE-YWRKFBSTSA-N. The full InChI is InChI=1S/C29H30N4O6/c34-24-17-30-28(35)22(15-19-7-3-1-4-8-19)31-29(36)27-26(13-14-32(27)18-20-9-5-2-6-10-20)39-25-12-11-21(24)16-23(25)33(37)38/h1-12,16,22,24,26-27,34H,13-15,17-18H2,(H,30,35)(H,31,36)/t22-,24-,26-,27-/m0/s1.

What are the key properties of (3S,7S,10S,14R)-6,10-dibenzyl-14-hydroxy-17-nitro-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),15,18-triene-8,11-dione?

(3S,7S,10S,14R)-6,10-dibenzyl-14-hydroxy-17-nitro-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),15,18-triene-8,11-dione has a molecular weight of 530.58 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S,10S,14R)-6,10-dibenzyl-14-hydroxy-17-nitro-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),15,18-triene-8,11-dione is sourced from PubChem (CID 11272540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).