(9S,12S)-19,20-dibromo-4-hydroxy-12-(1-hydroxyethyl)-5-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid

C27H30Br2IN3O9 — CID 59867237

About (9S,12S)-19,20-dibromo-4-hydroxy-12-(1-hydroxyethyl)-5-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid

(9S,12S)-19,20-dibromo-4-hydroxy-12-(1-hydroxyethyl)-5-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid (PubChem CID 59867237) has the molecular formula C27H30Br2IN3O9 and a molecular weight of 827.26 g/mol. Its IUPAC name is (9S,12S)-19,20-dibromo-4-hydroxy-12-(1-hydroxyethyl)-5-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid.

Molecular Properties

• Compound Name: (9S,12S)-19,20-dibromo-4-hydroxy-12-(1-hydroxyethyl)-5-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid
• PubChem CID: 59867237
• Molecular Formula: C27H30Br2IN3O9
• Molecular Weight: 827.26 g/mol
• Exact Mass: 824.94
• IUPAC Name: (9S,12S)-19,20-dibromo-4-hydroxy-12-(1-hydroxyethyl)-5-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid
• SMILES: CC(O)[C@@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2cc(I)c(O)c(c2)Oc2c(Br)cc(cc2Br)CC(C(=O)O)NC1=O
• InChI: InChI=1S/C27H30Br2IN3O9/c1-11(34)20-24(37)31-18(25(38)39)9-12-5-14(28)22(15(29)6-12)41-19-10-13(7-16(30)21(19)35)8-17(23(36)33-20)32-26(40)42-27(2,3)4/h5-7,10-11,17-18,20,34-35H,8-9H2,1-4H3,(H,31,37)(H,32,40)(H,33,36)(H,38,39)/t11?,17-,18?,20-/m0/s1
• InChIKey: YKUOCUVIZCUZTB-VNEFPIGASA-N
• XLogP: 3.74
• TPSA: 183.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.26
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S,12S)-19,20-dibromo-4-hydroxy-12-(1-hydroxyethyl)-5-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid?

The IUPAC name of (9S,12S)-19,20-dibromo-4-hydroxy-12-(1-hydroxyethyl)-5-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid (CID 59867237) is (9S,12S)-19,20-dibromo-4-hydroxy-12-(1-hydroxyethyl)-5-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid.

What is the SMILES notation for (9S,12S)-19,20-dibromo-4-hydroxy-12-(1-hydroxyethyl)-5-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid?

The canonical SMILES for (9S,12S)-19,20-dibromo-4-hydroxy-12-(1-hydroxyethyl)-5-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid is CC(O)[C@@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2cc(I)c(O)c(c2)Oc2c(Br)cc(cc2Br)CC(C(=O)O)NC1=O.

What is the InChIKey of (9S,12S)-19,20-dibromo-4-hydroxy-12-(1-hydroxyethyl)-5-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid?

The InChIKey is YKUOCUVIZCUZTB-VNEFPIGASA-N. The full InChI is InChI=1S/C27H30Br2IN3O9/c1-11(34)20-24(37)31-18(25(38)39)9-12-5-14(28)22(15(29)6-12)41-19-10-13(7-16(30)21(19)35)8-17(23(36)33-20)32-26(40)42-27(2,3)4/h5-7,10-11,17-18,20,34-35H,8-9H2,1-4H3,(H,31,37)(H,32,40)(H,33,36)(H,38,39)/t11?,17-,18?,20-/m0/s1.

What are the key properties of (9S,12S)-19,20-dibromo-4-hydroxy-12-(1-hydroxyethyl)-5-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid?

(9S,12S)-19,20-dibromo-4-hydroxy-12-(1-hydroxyethyl)-5-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid has a molecular weight of 827.26 g/mol, XLogP of 3.74, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,12S)-19,20-dibromo-4-hydroxy-12-(1-hydroxyethyl)-5-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid is sourced from PubChem (CID 59867237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).