tert-butyl (8R,11S,14R,15R)-11-(cyanomethyl)-5,15-dihydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate

C31H37N5O12 — CID 10723143

About tert-butyl (8R,11S,14R,15R)-11-(cyanomethyl)-5,15-dihydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate

tert-butyl (8R,11S,14R,15R)-11-(cyanomethyl)-5,15-dihydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate (PubChem CID 10723143) has the molecular formula C31H37N5O12 and a molecular weight of 671.66 g/mol. Its IUPAC name is tert-butyl (8R,11S,14R,15R)-11-(cyanomethyl)-5,15-dihydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (8R,11S,14R,15R)-11-(cyanomethyl)-5,15-dihydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate
• PubChem CID: 10723143
• Molecular Formula: C31H37N5O12
• Molecular Weight: 671.66 g/mol
• Exact Mass: 671.24
• IUPAC Name: tert-butyl (8R,11S,14R,15R)-11-(cyanomethyl)-5,15-dihydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate
• SMILES: COc1c(O)cc2cc1Oc1ccc(cc1[N+](=O)[O-])[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC#N)C(=O)N[C@H]2C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H37N5O12/c1-30(2,3)47-28(41)22-16-13-19(37)25(45-7)21(14-16)46-20-9-8-15(12-18(20)36(43)44)24(38)23(35-29(42)48-31(4,5)6)27(40)33-17(10-11-32)26(39)34-22/h8-9,12-14,17,22-24,37-38H,10H2,1-7H3,(H,33,40)(H,34,39)(H,35,42)/t17-,22+,23+,24+/m0/s1
• InChIKey: MWZWBKVQJRYPFO-QKBJRNKPSA-N
• XLogP: 2.94
• TPSA: 248.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.66
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 tert-butyl (8R,11S,14R,15R)-11-(cyanomethyl)-5,15-dihydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate?

The IUPAC name of tert-butyl (8R,11S,14R,15R)-11-(cyanomethyl)-5,15-dihydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate (CID 10723143) is tert-butyl (8R,11S,14R,15R)-11-(cyanomethyl)-5,15-dihydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate.

What is the SMILES notation for tert-butyl (8R,11S,14R,15R)-11-(cyanomethyl)-5,15-dihydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate?

The canonical SMILES for tert-butyl (8R,11S,14R,15R)-11-(cyanomethyl)-5,15-dihydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate is COc1c(O)cc2cc1Oc1ccc(cc1[N+](=O)[O-])[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC#N)C(=O)N[C@H]2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (8R,11S,14R,15R)-11-(cyanomethyl)-5,15-dihydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate?

The InChIKey is MWZWBKVQJRYPFO-QKBJRNKPSA-N. The full InChI is InChI=1S/C31H37N5O12/c1-30(2,3)47-28(41)22-16-13-19(37)25(45-7)21(14-16)46-20-9-8-15(12-18(20)36(43)44)24(38)23(35-29(42)48-31(4,5)6)27(40)33-17(10-11-32)26(39)34-22/h8-9,12-14,17,22-24,37-38H,10H2,1-7H3,(H,33,40)(H,34,39)(H,35,42)/t17-,22+,23+,24+/m0/s1.

What are the key properties of tert-butyl (8R,11S,14R,15R)-11-(cyanomethyl)-5,15-dihydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate?

tert-butyl (8R,11S,14R,15R)-11-(cyanomethyl)-5,15-dihydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate has a molecular weight of 671.66 g/mol, XLogP of 2.94, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (8R,11S,14R,15R)-11-(cyanomethyl)-5,15-dihydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate is sourced from PubChem (CID 10723143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).