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

C153H158Br10I5N15O41 — CID 157418100

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

(9S,12S)-19,20-dibromo-4-hydroxy-12-[(1R)-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;methyl (9S,12S)-9-amino-19,20-dibromo-4-hydroxy-12-[(1R)-1-hydroxyethyl]-5-iodo-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-9-amino-19,20-dibromo-4-hydroxy-5-iodo-10,13-dioxo-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-19,20-dibromo-4-hydroxy-5-iodo-10,13-dioxo-9-(phenylmethoxycarbonylamino)-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-19,20-dibromo-4-hydroxy-5-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate (PubChem CID 157418100) has the molecular formula C153H158Br10I5N15O41 and a molecular weight of 4296.57 g/mol. Its IUPAC name is (9S,12S)-19,20-dibromo-4-hydroxy-12-[(1R)-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;methyl (9S,12S)-9-amino-19,20-dibromo-4-hydroxy-12-[(1R)-1-hydroxyethyl]-5-iodo-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-9-amino-19,20-dibromo-4-hydroxy-5-iodo-10,13-dioxo-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-19,20-dibromo-4-hydroxy-5-iodo-10,13-dioxo-9-(phenylmethoxycarbonylamino)-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-19,20-dibromo-4-hydroxy-5-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate.

Molecular Properties

• Compound Name: (9S,12S)-19,20-dibromo-4-hydroxy-12-[(1R)-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;methyl (9S,12S)-9-amino-19,20-dibromo-4-hydroxy-12-[(1R)-1-hydroxyethyl]-5-iodo-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-9-amino-19,20-dibromo-4-hydroxy-5-iodo-10,13-dioxo-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-19,20-dibromo-4-hydroxy-5-iodo-10,13-dioxo-9-(phenylmethoxycarbonylamino)-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-19,20-dibromo-4-hydroxy-5-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate
• PubChem CID: 157418100
• Molecular Formula: C153H158Br10I5N15O41
• Molecular Weight: 4296.57 g/mol
• Exact Mass: 4284.78
• IUPAC Name: (9S,12S)-19,20-dibromo-4-hydroxy-12-[(1R)-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;methyl (9S,12S)-9-amino-19,20-dibromo-4-hydroxy-12-[(1R)-1-hydroxyethyl]-5-iodo-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-9-amino-19,20-dibromo-4-hydroxy-5-iodo-10,13-dioxo-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-19,20-dibromo-4-hydroxy-5-iodo-10,13-dioxo-9-(phenylmethoxycarbonylamino)-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-19,20-dibromo-4-hydroxy-5-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate
• SMILES: COC(=O)C1Cc2cc(Br)c(c(Br)c2)Oc2cc(cc(I)c2O)C[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1.COC(=O)C1Cc2cc(Br)c(c(Br)c2)Oc2cc(cc(I)c2O)C[C@H](N)C(=O)N[C@@H]([C@H](C)OCc2ccccc2)C(=O)N1.COC(=O)C1Cc2cc(Br)c(c(Br)c2)Oc2cc(cc(I)c2O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]([C@H](C)OCc2ccccc2)C(=O)N1.COC(=O)C1Cc2cc(Br)c(c(Br)c2)Oc2cc(cc(I)c2O)C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H]([C@H](C)OCc2ccccc2)C(=O)N1.C[C@@H](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/C38H36Br2IN3O9.C35H38Br2IN3O9.C30H30Br2IN3O7.C27H30Br2IN3O9.C23H24Br2IN3O7/c1-21(51-19-22-9-5-3-6-10-22)32-36(47)42-30(37(48)50-2)17-24-13-26(39)34(27(40)14-24)53-31-18-25(15-28(41)33(31)45)16-29(35(46)44-32)43-38(49)52-20-23-11-7-4-8-12-23;1-18(48-17-19-9-7-6-8-10-19)28-32(44)39-26(33(45)47-5)15-20-11-22(36)30(23(37)12-20)49-27-16-21(13-24(38)29(27)42)14-25(31(43)41-28)40-34(46)50-35(2,3)4;1-15(42-14-16-6-4-3-5-7-16)25-29(39)35-23(30(40)41-2)12-17-8-19(31)27(20(32)9-17)43-24-13-18(10-21(33)26(24)37)11-22(34)28(38)36-25;1-11(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;1-9(30)18-22(33)28-16(23(34)35-2)7-10-3-12(24)20(13(25)4-10)36-17-8-11(5-14(26)19(17)31)6-15(27)21(32)29-18/h3-15,18,21,29-30,32,45H,16-17,19-20H2,1-2H3,(H,42,47)(H,43,49)(H,44,46);6-13,16,18,25-26,28,42H,14-15,17H2,1-5H3,(H,39,44)(H,40,46)(H,41,43);3-10,13,15,22-23,25,37H,11-12,14,34H2,1-2H3,(H,35,39)(H,36,38);5-7,10-11,17-18,20,34-35H,8-9H2,1-4H3,(H,31,37)(H,32,40)(H,33,36)(H,38,39);3-5,8-9,15-16,18,30-31H,6-7,27H2,1-2H3,(H,28,33)(H,29,32)/t21-,29-,30?,32-;18-,25-,26?,28-;15-,22-,23?,25-;11-,17+,18?,20+;9-,15+,16?,18+/m00011/s1
• InChIKey: BPBWQGVHWROLRS-HSPKAIPUSA-N
• XLogP: 23.00
• TPSA: 815.98 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 42
• Rotatable Bonds: 24
• Heavy Atoms: 224
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4296.57
LogP ≤ 5	23.00
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (9S,12S)-19,20-dibromo-4-hydroxy-12-[(1R)-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;methyl (9S,12S)-9-amino-19,20-dibromo-4-hydroxy-12-[(1R)-1-hydroxyethyl]-5-iodo-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-9-amino-19,20-dibromo-4-hydroxy-5-iodo-10,13-dioxo-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-19,20-dibromo-4-hydroxy-5-iodo-10,13-dioxo-9-(phenylmethoxycarbonylamino)-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-19,20-dibromo-4-hydroxy-5-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate (CID 157418100) is (9S,12S)-19,20-dibromo-4-hydroxy-12-[(1R)-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;methyl (9S,12S)-9-amino-19,20-dibromo-4-hydroxy-12-[(1R)-1-hydroxyethyl]-5-iodo-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-9-amino-19,20-dibromo-4-hydroxy-5-iodo-10,13-dioxo-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-19,20-dibromo-4-hydroxy-5-iodo-10,13-dioxo-9-(phenylmethoxycarbonylamino)-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-19,20-dibromo-4-hydroxy-5-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate.

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

The canonical SMILES for (9S,12S)-19,20-dibromo-4-hydroxy-12-[(1R)-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;methyl (9S,12S)-9-amino-19,20-dibromo-4-hydroxy-12-[(1R)-1-hydroxyethyl]-5-iodo-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-9-amino-19,20-dibromo-4-hydroxy-5-iodo-10,13-dioxo-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-19,20-dibromo-4-hydroxy-5-iodo-10,13-dioxo-9-(phenylmethoxycarbonylamino)-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-19,20-dibromo-4-hydroxy-5-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate is COC(=O)C1Cc2cc(Br)c(c(Br)c2)Oc2cc(cc(I)c2O)C[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1.COC(=O)C1Cc2cc(Br)c(c(Br)c2)Oc2cc(cc(I)c2O)C[C@H](N)C(=O)N[C@@H]([C@H](C)OCc2ccccc2)C(=O)N1.COC(=O)C1Cc2cc(Br)c(c(Br)c2)Oc2cc(cc(I)c2O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]([C@H](C)OCc2ccccc2)C(=O)N1.COC(=O)C1Cc2cc(Br)c(c(Br)c2)Oc2cc(cc(I)c2O)C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H]([C@H](C)OCc2ccccc2)C(=O)N1.C[C@@H](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-[(1R)-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;methyl (9S,12S)-9-amino-19,20-dibromo-4-hydroxy-12-[(1R)-1-hydroxyethyl]-5-iodo-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-9-amino-19,20-dibromo-4-hydroxy-5-iodo-10,13-dioxo-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-19,20-dibromo-4-hydroxy-5-iodo-10,13-dioxo-9-(phenylmethoxycarbonylamino)-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-19,20-dibromo-4-hydroxy-5-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate?

The InChIKey is BPBWQGVHWROLRS-HSPKAIPUSA-N. The full InChI is InChI=1S/C38H36Br2IN3O9.C35H38Br2IN3O9.C30H30Br2IN3O7.C27H30Br2IN3O9.C23H24Br2IN3O7/c1-21(51-19-22-9-5-3-6-10-22)32-36(47)42-30(37(48)50-2)17-24-13-26(39)34(27(40)14-24)53-31-18-25(15-28(41)33(31)45)16-29(35(46)44-32)43-38(49)52-20-23-11-7-4-8-12-23;1-18(48-17-19-9-7-6-8-10-19)28-32(44)39-26(33(45)47-5)15-20-11-22(36)30(23(37)12-20)49-27-16-21(13-24(38)29(27)42)14-25(31(43)41-28)40-34(46)50-35(2,3)4;1-15(42-14-16-6-4-3-5-7-16)25-29(39)35-23(30(40)41-2)12-17-8-19(31)27(20(32)9-17)43-24-13-18(10-21(33)26(24)37)11-22(34)28(38)36-25;1-11(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;1-9(30)18-22(33)28-16(23(34)35-2)7-10-3-12(24)20(13(25)4-10)36-17-8-11(5-14(26)19(17)31)6-15(27)21(32)29-18/h3-15,18,21,29-30,32,45H,16-17,19-20H2,1-2H3,(H,42,47)(H,43,49)(H,44,46);6-13,16,18,25-26,28,42H,14-15,17H2,1-5H3,(H,39,44)(H,40,46)(H,41,43);3-10,13,15,22-23,25,37H,11-12,14,34H2,1-2H3,(H,35,39)(H,36,38);5-7,10-11,17-18,20,34-35H,8-9H2,1-4H3,(H,31,37)(H,32,40)(H,33,36)(H,38,39);3-5,8-9,15-16,18,30-31H,6-7,27H2,1-2H3,(H,28,33)(H,29,32)/t21-,29-,30?,32-;18-,25-,26?,28-;15-,22-,23?,25-;11-,17+,18?,20+;9-,15+,16?,18+/m00011/s1.

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

(9S,12S)-19,20-dibromo-4-hydroxy-12-[(1R)-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;methyl (9S,12S)-9-amino-19,20-dibromo-4-hydroxy-12-[(1R)-1-hydroxyethyl]-5-iodo-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-9-amino-19,20-dibromo-4-hydroxy-5-iodo-10,13-dioxo-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-19,20-dibromo-4-hydroxy-5-iodo-10,13-dioxo-9-(phenylmethoxycarbonylamino)-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-19,20-dibromo-4-hydroxy-5-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate has a molecular weight of 4296.57 g/mol, XLogP of 23.00, 24 rotatable bonds, 23 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,12S)-19,20-dibromo-4-hydroxy-12-[(1R)-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;methyl (9S,12S)-9-amino-19,20-dibromo-4-hydroxy-12-[(1R)-1-hydroxyethyl]-5-iodo-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-9-amino-19,20-dibromo-4-hydroxy-5-iodo-10,13-dioxo-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-19,20-dibromo-4-hydroxy-5-iodo-10,13-dioxo-9-(phenylmethoxycarbonylamino)-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-19,20-dibromo-4-hydroxy-5-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate is sourced from PubChem (CID 157418100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).