methyl (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-carboxylate

C28H32Br2IN3O9 — CID 59867252

IUPACmethyl (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-carboxylate
SMILESCOC(=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)O)C(=O)N1
InChIInChI=1S/C28H32Br2IN3O9/c1-12(35)21-25(38)32-19(26(39)41-5)10-13-6-15(29)23(16(30)7-13)42-20-11-14(8-17(31)22(20)36)9-18(24(37)34-21)33-27(40)43-28(2,3)4/h6-8,11-12,18-19,21,35-36H,9-10H2,1-5H3,(H,32,38)(H,33,40)(H,34,37)/t12-,18+,19?,21+/m1/s1
InChIKeyIRALVNVQOBSVOJ-RTJQDFTRSA-N
MW841.29 g/mol
LogP3.83
Rot. Bonds3

About methyl (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-carboxylate

methyl (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-carboxylate (PubChem CID 59867252) has the molecular formula C28H32Br2IN3O9 and a molecular weight of 841.29 g/mol. Its IUPAC name is methyl (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-carboxylate.

Molecular Properties

Compound Namemethyl (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-carboxylate
PubChem CID59867252
Molecular FormulaC28H32Br2IN3O9
Molecular Weight841.29 g/mol
Exact Mass838.96
IUPAC Namemethyl (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-carboxylate
SMILESCOC(=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)O)C(=O)N1
InChIInChI=1S/C28H32Br2IN3O9/c1-12(35)21-25(38)32-19(26(39)41-5)10-13-6-15(29)23(16(30)7-13)42-20-11-14(8-17(31)22(20)36)9-18(24(37)34-21)33-27(40)43-28(2,3)4/h6-8,11-12,18-19,21,35-36H,9-10H2,1-5H3,(H,32,38)(H,33,40)(H,34,37)/t12-,18+,19?,21+/m1/s1
InChIKeyIRALVNVQOBSVOJ-RTJQDFTRSA-N
XLogP3.83
TPSA172.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500841.29
LogP ≤ 53.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (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-carboxylate?
The IUPAC name of methyl (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-carboxylate (CID 59867252) is methyl (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-carboxylate.
What is the SMILES notation for methyl (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-carboxylate?
The canonical SMILES for methyl (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-carboxylate is 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)O)C(=O)N1.
What is the InChIKey of methyl (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-carboxylate?
The InChIKey is IRALVNVQOBSVOJ-RTJQDFTRSA-N. The full InChI is InChI=1S/C28H32Br2IN3O9/c1-12(35)21-25(38)32-19(26(39)41-5)10-13-6-15(29)23(16(30)7-13)42-20-11-14(8-17(31)22(20)36)9-18(24(37)34-21)33-27(40)43-28(2,3)4/h6-8,11-12,18-19,21,35-36H,9-10H2,1-5H3,(H,32,38)(H,33,40)(H,34,37)/t12-,18+,19?,21+/m1/s1.
What are the key properties of methyl (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-carboxylate?
methyl (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-carboxylate has a molecular weight of 841.29 g/mol, XLogP of 3.83, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (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-carboxylate is sourced from PubChem (CID 59867252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).