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

C33H27N3O6S2 — CID 19250914

About (1R,2R,9R,10S,11S,12S,16R)-9-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-14-phenyl-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-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-14-phenyl-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 19250914) has the molecular formula C33H27N3O6S2 and a molecular weight of 625.73 g/mol. Its IUPAC name is (1R,2R,9R,10S,11S,12S,16R)-9-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-14-phenyl-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-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-14-phenyl-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: 19250914
• Molecular Formula: C33H27N3O6S2
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.13
• IUPAC Name: (1R,2R,9R,10S,11S,12S,16R)-9-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-14-phenyl-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([N+](=O)[O-])cc2[C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccccc6)C(=O)[C@@H]45)[C@@H]23)c1
• InChI: InChI=1S/C33H27N3O6S2/c1-16-6-5-7-17(12-16)15-42-23-11-10-19(36(40)41)13-20(23)24-25-21-14-22(28(25)43-30-29(24)44-33(39)34-30)27-26(21)31(37)35(32(27)38)18-8-3-2-4-9-18/h2-13,21-22,24-28H,14-15H2,1H3,(H,34,39)/t21-,22-,24+,25+,26+,27+,28-/m1/s1
• InChIKey: YSDXLSFCQMBMPL-TVJAQQDDSA-N
• XLogP: 5.91
• TPSA: 122.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	5.91
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-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-14-phenyl-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-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 19250914) is (1R,2R,9R,10S,11S,12S,16R)-9-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-14-phenyl-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-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-14-phenyl-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-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-14-phenyl-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([N+](=O)[O-])cc2[C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccccc6)C(=O)[C@@H]45)[C@@H]23)c1.

What is the InChIKey of (1R,2R,9R,10S,11S,12S,16R)-9-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-14-phenyl-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 YSDXLSFCQMBMPL-TVJAQQDDSA-N. The full InChI is InChI=1S/C33H27N3O6S2/c1-16-6-5-7-17(12-16)15-42-23-11-10-19(36(40)41)13-20(23)24-25-21-14-22(28(25)43-30-29(24)44-33(39)34-30)27-26(21)31(37)35(32(27)38)18-8-3-2-4-9-18/h2-13,21-22,24-28H,14-15H2,1H3,(H,34,39)/t21-,22-,24+,25+,26+,27+,28-/m1/s1.

What are the key properties of (1R,2R,9R,10S,11S,12S,16R)-9-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-14-phenyl-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-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-14-phenyl-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 625.73 g/mol, XLogP of 5.91, 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-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-14-phenyl-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 19250914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).