3-[(1S,2R,9R,10R,11S,12S,16R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid

C24H24N2O8S2 — CID 124762744

About 3-[(1S,2R,9R,10R,11S,12S,16R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid

3-[(1S,2R,9R,10R,11S,12S,16R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid (PubChem CID 124762744) has the molecular formula C24H24N2O8S2 and a molecular weight of 532.60 g/mol. Its IUPAC name is 3-[(1S,2R,9R,10R,11S,12S,16R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1S,2R,9R,10R,11S,12S,16R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
• PubChem CID: 124762744
• Molecular Formula: C24H24N2O8S2
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.10
• IUPAC Name: 3-[(1S,2R,9R,10R,11S,12S,16R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
• SMILES: COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCC(=O)O)C(=O)[C@@H]45)[C@H]23)cc(OC)c1O
• InChI: InChI=1S/C24H24N2O8S2/c1-33-11-5-8(6-12(34-2)18(11)29)14-15-9-7-10(19(15)35-21-20(14)36-24(32)25-21)17-16(9)22(30)26(23(17)31)4-3-13(27)28/h5-6,9-10,14-17,19,29H,3-4,7H2,1-2H3,(H,25,32)(H,27,28)/t9-,10+,14+,15-,16+,17+,19-/m1/s1
• InChIKey: ROLCDTGTILUQPA-SAHQWBPQSA-N
• XLogP: 2.11
• TPSA: 146.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,9R,10R,11S,12S,16R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid?

The IUPAC name of 3-[(1S,2R,9R,10R,11S,12S,16R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid (CID 124762744) is 3-[(1S,2R,9R,10R,11S,12S,16R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid.

What is the SMILES notation for 3-[(1S,2R,9R,10R,11S,12S,16R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid?

The canonical SMILES for 3-[(1S,2R,9R,10R,11S,12S,16R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid is COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCC(=O)O)C(=O)[C@@H]45)[C@H]23)cc(OC)c1O.

What is the InChIKey of 3-[(1S,2R,9R,10R,11S,12S,16R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid?

The InChIKey is ROLCDTGTILUQPA-SAHQWBPQSA-N. The full InChI is InChI=1S/C24H24N2O8S2/c1-33-11-5-8(6-12(34-2)18(11)29)14-15-9-7-10(19(15)35-21-20(14)36-24(32)25-21)17-16(9)22(30)26(23(17)31)4-3-13(27)28/h5-6,9-10,14-17,19,29H,3-4,7H2,1-2H3,(H,25,32)(H,27,28)/t9-,10+,14+,15-,16+,17+,19-/m1/s1.

What are the key properties of 3-[(1S,2R,9R,10R,11S,12S,16R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid?

3-[(1S,2R,9R,10R,11S,12S,16R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid has a molecular weight of 532.60 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2R,9R,10R,11S,12S,16R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid is sourced from PubChem (CID 124762744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).