(4R)-7-bromo-4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-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

C50H57BrF2N2O12 — CID 167701162

About (4R)-7-bromo-4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-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,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-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 167701162) has the molecular formula C50H57BrF2N2O12 and a molecular weight of 995.91 g/mol. Its IUPAC name is (4R)-7-bromo-4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-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,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-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: 167701162
• Molecular Formula: C50H57BrF2N2O12
• Molecular Weight: 995.91 g/mol
• Exact Mass: 994.31
• IUPAC Name: (4R)-7-bromo-4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-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]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)c1
• InChI: InChI=1S/C50H57BrF2N2O12/c1-26(16-39(59)27(2)54-45(65)31(12-13-43(62)63)19-34(58)24-51)44(64)55-32-7-5-6-29(18-32)17-28-8-10-30(11-9-28)46-66-42-22-35-36-21-38(52)37-20-33(57)14-15-47(37,3)49(36,53)40(60)23-48(35,4)50(42,67-46)41(61)25-56/h5-11,14-15,18,20,26-27,31,35-36,38,40,42,46,56,60H,12-13,16-17,19,21-25H2,1-4H3,(H,54,65)(H,55,64)(H,62,63)/t26-,27+,31-,35+,36+,38+,40+,42-,46-,47+,48+,49+,50-/m1/s1
• InChIKey: YKGCZHZXSOIPRV-HAKKGOSKSA-N
• XLogP: 5.79
• TPSA: 222.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.91
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-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,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-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 167701162) is (4R)-7-bromo-4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-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,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-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,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-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]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)c1.

What is the InChIKey of (4R)-7-bromo-4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-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 YKGCZHZXSOIPRV-HAKKGOSKSA-N. The full InChI is InChI=1S/C50H57BrF2N2O12/c1-26(16-39(59)27(2)54-45(65)31(12-13-43(62)63)19-34(58)24-51)44(64)55-32-7-5-6-29(18-32)17-28-8-10-30(11-9-28)46-66-42-22-35-36-21-38(52)37-20-33(57)14-15-47(37,3)49(36,53)40(60)23-48(35,4)50(42,67-46)41(61)25-56/h5-11,14-15,18,20,26-27,31,35-36,38,40,42,46,56,60H,12-13,16-17,19,21-25H2,1-4H3,(H,54,65)(H,55,64)(H,62,63)/t26-,27+,31-,35+,36+,38+,40+,42-,46-,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,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-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,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-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 995.91 g/mol, XLogP of 5.79, 18 rotatable bonds, 5 hydrogen bond donors, and 11 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,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-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 167701162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).