(1S,4R,6S,7Z,14S,18R)-18-formyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C29H37N5O12S — CID 89172127

About (1S,4R,6S,7Z,14S,18R)-18-formyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,14S,18R)-18-formyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 89172127) has the molecular formula C29H37N5O12S and a molecular weight of 679.71 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-18-formyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-18-formyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 89172127
• Molecular Formula: C29H37N5O12S
• Molecular Weight: 679.71 g/mol
• Exact Mass: 679.22
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-18-formyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC=O)CN2C1=O
• InChI: InChI=1S/C29H37N5O12S/c1-28(2,3)46-27(40)30-20-11-13-32(47(43,44)23-10-5-4-9-21(23)34(41)42)12-7-6-8-18-15-29(18,26(38)39)31-24(36)22-14-19(45-17-35)16-33(22)25(20)37/h4-6,8-10,17-20,22H,7,11-16H2,1-3H3,(H,30,40)(H,31,36)(H,38,39)/b8-6-/t18-,19-,20+,22+,29-/m1/s1
• InChIKey: NSRNJEHQTPJWFD-ILMZRSRDSA-N
• XLogP: 0.93
• TPSA: 231.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.71
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (1S,4R,6S,7Z,14S,18R)-18-formyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-formyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 89172127) is (1S,4R,6S,7Z,14S,18R)-18-formyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-18-formyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-18-formyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC=O)CN2C1=O.

What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-18-formyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is NSRNJEHQTPJWFD-ILMZRSRDSA-N. The full InChI is InChI=1S/C29H37N5O12S/c1-28(2,3)46-27(40)30-20-11-13-32(47(43,44)23-10-5-4-9-21(23)34(41)42)12-7-6-8-18-15-29(18,26(38)39)31-24(36)22-14-19(45-17-35)16-33(22)25(20)37/h4-6,8-10,17-20,22H,7,11-16H2,1-3H3,(H,30,40)(H,31,36)(H,38,39)/b8-6-/t18-,19-,20+,22+,29-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-18-formyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6S,7Z,14S,18R)-18-formyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 679.71 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-18-formyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 89172127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).