3-[(1S,2R,9R,10R,11S,12S,16R)-9-(4-hydroxy-3-methoxyphenyl)-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

C23H22N2O7S2 — CID 124767587

About 3-[(1S,2R,9R,10R,11S,12S,16R)-9-(4-hydroxy-3-methoxyphenyl)-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-methoxyphenyl)-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 124767587) has the molecular formula C23H22N2O7S2 and a molecular weight of 502.57 g/mol. Its IUPAC name is 3-[(1S,2R,9R,10R,11S,12S,16R)-9-(4-hydroxy-3-methoxyphenyl)-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-methoxyphenyl)-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: 124767587
• Molecular Formula: C23H22N2O7S2
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.09
• IUPAC Name: 3-[(1S,2R,9R,10R,11S,12S,16R)-9-(4-hydroxy-3-methoxyphenyl)-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)ccc1O
• InChI: InChI=1S/C23H22N2O7S2/c1-32-12-6-8(2-3-11(12)26)14-15-9-7-10(18(15)33-20-19(14)34-23(31)24-20)17-16(9)21(29)25(22(17)30)5-4-13(27)28/h2-3,6,9-10,14-18,26H,4-5,7H2,1H3,(H,24,31)(H,27,28)/t9-,10+,14+,15-,16+,17+,18-/m1/s1
• InChIKey: YAIVYBNOQIIQME-VNTUNHTNSA-N
• XLogP: 2.10
• TPSA: 137.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-methoxyphenyl)-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-methoxyphenyl)-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 124767587) is 3-[(1S,2R,9R,10R,11S,12S,16R)-9-(4-hydroxy-3-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-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)ccc1O.

What is the InChIKey of 3-[(1S,2R,9R,10R,11S,12S,16R)-9-(4-hydroxy-3-methoxyphenyl)-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 YAIVYBNOQIIQME-VNTUNHTNSA-N. The full InChI is InChI=1S/C23H22N2O7S2/c1-32-12-6-8(2-3-11(12)26)14-15-9-7-10(18(15)33-20-19(14)34-23(31)24-20)17-16(9)21(29)25(22(17)30)5-4-13(27)28/h2-3,6,9-10,14-18,26H,4-5,7H2,1H3,(H,24,31)(H,27,28)/t9-,10+,14+,15-,16+,17+,18-/m1/s1.

What are the key properties of 3-[(1S,2R,9R,10R,11S,12S,16R)-9-(4-hydroxy-3-methoxyphenyl)-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-methoxyphenyl)-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 502.57 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2R,9R,10R,11S,12S,16R)-9-(4-hydroxy-3-methoxyphenyl)-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 124767587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).