4-[(1S,2R,9R,10S,11S,12S,16S)-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]butanoic acid

C24H24N2O7S2 — CID 124818266

About 4-[(1S,2R,9R,10S,11S,12S,16S)-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]butanoic acid

4-[(1S,2R,9R,10S,11S,12S,16S)-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]butanoic acid (PubChem CID 124818266) has the molecular formula C24H24N2O7S2 and a molecular weight of 516.60 g/mol. Its IUPAC name is 4-[(1S,2R,9R,10S,11S,12S,16S)-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]butanoic acid.

Molecular Properties

• Compound Name: 4-[(1S,2R,9R,10S,11S,12S,16S)-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]butanoic acid
• PubChem CID: 124818266
• Molecular Formula: C24H24N2O7S2
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.10
• IUPAC Name: 4-[(1S,2R,9R,10S,11S,12S,16S)-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]butanoic acid
• SMILES: COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCCC(=O)O)C(=O)[C@H]45)[C@@H]23)ccc1O
• InChI: InChI=1S/C24H24N2O7S2/c1-33-13-7-9(4-5-12(13)27)15-16-10-8-11(19(16)34-21-20(15)35-24(32)25-21)18-17(10)22(30)26(23(18)31)6-2-3-14(28)29/h4-5,7,10-11,15-19,27H,2-3,6,8H2,1H3,(H,25,32)(H,28,29)/t10-,11+,15+,16+,17+,18-,19-/m1/s1
• InChIKey: KIZHCISLNFIAEA-CRQUCZAMSA-N
• XLogP: 2.49
• TPSA: 137.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	2.49
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 4-[(1S,2R,9R,10S,11S,12S,16S)-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]butanoic acid?

The IUPAC name of 4-[(1S,2R,9R,10S,11S,12S,16S)-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]butanoic acid (CID 124818266) is 4-[(1S,2R,9R,10S,11S,12S,16S)-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]butanoic acid.

What is the SMILES notation for 4-[(1S,2R,9R,10S,11S,12S,16S)-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]butanoic acid?

The canonical SMILES for 4-[(1S,2R,9R,10S,11S,12S,16S)-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]butanoic acid is COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCCC(=O)O)C(=O)[C@H]45)[C@@H]23)ccc1O.

What is the InChIKey of 4-[(1S,2R,9R,10S,11S,12S,16S)-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]butanoic acid?

The InChIKey is KIZHCISLNFIAEA-CRQUCZAMSA-N. The full InChI is InChI=1S/C24H24N2O7S2/c1-33-13-7-9(4-5-12(13)27)15-16-10-8-11(19(16)34-21-20(15)35-24(32)25-21)18-17(10)22(30)26(23(18)31)6-2-3-14(28)29/h4-5,7,10-11,15-19,27H,2-3,6,8H2,1H3,(H,25,32)(H,28,29)/t10-,11+,15+,16+,17+,18-,19-/m1/s1.

What are the key properties of 4-[(1S,2R,9R,10S,11S,12S,16S)-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]butanoic acid?

4-[(1S,2R,9R,10S,11S,12S,16S)-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]butanoic acid has a molecular weight of 516.60 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,2R,9R,10S,11S,12S,16S)-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]butanoic acid is sourced from PubChem (CID 124818266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).