(4R)-7-bromo-4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxoheptanoic acid

C50H60BrN2O15P — CID 167700571

About (4R)-7-bromo-4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxoheptanoic acid

(4R)-7-bromo-4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxoheptanoic acid (PubChem CID 167700571) has the molecular formula C50H60BrN2O15P and a molecular weight of 1039.91 g/mol. Its IUPAC name is (4R)-7-bromo-4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxoheptanoic acid.

Molecular Properties

• Compound Name: (4R)-7-bromo-4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxoheptanoic acid
• PubChem CID: 167700571
• Molecular Formula: C50H60BrN2O15P
• Molecular Weight: 1039.91 g/mol
• Exact Mass: 1038.29
• IUPAC Name: (4R)-7-bromo-4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxoheptanoic acid
• SMILES: C[C@H](CC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)CC(=O)CBr)C(=O)Nc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)COP(=O)(O)O)O3)cc2)c1
• InChI: InChI=1S/C50H60BrN2O15P/c1-27(18-39(56)28(2)52-46(62)32(12-15-43(59)60)21-36(55)25-51)45(61)53-34-7-5-6-30(20-34)19-29-8-10-31(11-9-29)47-67-42-23-38-37-14-13-33-22-35(54)16-17-48(33,3)44(37)40(57)24-49(38,4)50(42,68-47)41(58)26-66-69(63,64)65/h5-11,16-17,20,22,27-28,32,37-38,40,42,44,47,57H,12-15,18-19,21,23-26H2,1-4H3,(H,52,62)(H,53,61)(H,59,60)(H2,63,64,65)/t27-,28+,32-,37+,38+,40+,42-,44-,47-,48+,49+,50-/m1/s1
• InChIKey: YIACKJRIEXKYBR-KSJJOXLXSA-N
• XLogP: 5.87
• TPSA: 269.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1039.91
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-7-bromo-4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxoheptanoic acid?

The IUPAC name of (4R)-7-bromo-4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxoheptanoic acid (CID 167700571) is (4R)-7-bromo-4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxoheptanoic acid.

What is the SMILES notation for (4R)-7-bromo-4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxoheptanoic acid?

The canonical SMILES for (4R)-7-bromo-4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxoheptanoic acid is C[C@H](CC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)CC(=O)CBr)C(=O)Nc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)COP(=O)(O)O)O3)cc2)c1.

What is the InChIKey of (4R)-7-bromo-4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxoheptanoic acid?

The InChIKey is YIACKJRIEXKYBR-KSJJOXLXSA-N. The full InChI is InChI=1S/C50H60BrN2O15P/c1-27(18-39(56)28(2)52-46(62)32(12-15-43(59)60)21-36(55)25-51)45(61)53-34-7-5-6-30(20-34)19-29-8-10-31(11-9-29)47-67-42-23-38-37-14-13-33-22-35(54)16-17-48(33,3)44(37)40(57)24-49(38,4)50(42,68-47)41(58)26-66-69(63,64)65/h5-11,16-17,20,22,27-28,32,37-38,40,42,44,47,57H,12-15,18-19,21,23-26H2,1-4H3,(H,52,62)(H,53,61)(H,59,60)(H2,63,64,65)/t27-,28+,32-,37+,38+,40+,42-,44-,47-,48+,49+,50-/m1/s1.

What are the key properties of (4R)-7-bromo-4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxoheptanoic acid?

(4R)-7-bromo-4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxoheptanoic acid has a molecular weight of 1039.91 g/mol, XLogP of 5.87, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-7-bromo-4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxoheptanoic acid is sourced from PubChem (CID 167700571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).