(1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C33H26BrN3O6S2 — CID 19250748

About (1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 19250748) has the molecular formula C33H26BrN3O6S2 and a molecular weight of 704.62 g/mol. Its IUPAC name is (1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

• Compound Name: (1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• PubChem CID: 19250748
• Molecular Formula: C33H26BrN3O6S2
• Molecular Weight: 704.62 g/mol
• Exact Mass: 703.04
• IUPAC Name: (1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: Cc1cccc(COc2ccc(Br)cc2[C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc([N+](=O)[O-])cc6)C(=O)[C@@H]45)[C@@H]23)c1
• InChI: InChI=1S/C33H26BrN3O6S2/c1-15-3-2-4-16(11-15)14-43-23-10-5-17(34)12-20(23)24-25-21-13-22(28(25)44-30-29(24)45-33(40)35-30)27-26(21)31(38)36(32(27)39)18-6-8-19(9-7-18)37(41)42/h2-12,21-22,24-28H,13-14H2,1H3,(H,35,40)/t21-,22-,24+,25+,26+,27+,28-/m1/s1
• InChIKey: VYTNHFPCYIOKRJ-TVJAQQDDSA-N
• XLogP: 6.67
• TPSA: 122.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.62
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The IUPAC name of (1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 19250748) is (1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

What is the SMILES notation for (1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The canonical SMILES for (1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is Cc1cccc(COc2ccc(Br)cc2[C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc([N+](=O)[O-])cc6)C(=O)[C@@H]45)[C@@H]23)c1.

What is the InChIKey of (1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The InChIKey is VYTNHFPCYIOKRJ-TVJAQQDDSA-N. The full InChI is InChI=1S/C33H26BrN3O6S2/c1-15-3-2-4-16(11-15)14-43-23-10-5-17(34)12-20(23)24-25-21-13-22(28(25)44-30-29(24)45-33(40)35-30)27-26(21)31(38)36(32(27)39)18-6-8-19(9-7-18)37(41)42/h2-12,21-22,24-28H,13-14H2,1H3,(H,35,40)/t21-,22-,24+,25+,26+,27+,28-/m1/s1.

What are the key properties of (1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

(1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 704.62 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 19250748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).