6-[(9S)-9-(3-ethoxy-4-hydroxyphenyl)-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]hexanoic acid

C27H30N2O7S2 — CID 19252065

About 6-[(9S)-9-(3-ethoxy-4-hydroxyphenyl)-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]hexanoic acid

6-[(9S)-9-(3-ethoxy-4-hydroxyphenyl)-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]hexanoic acid (PubChem CID 19252065) has the molecular formula C27H30N2O7S2 and a molecular weight of 558.68 g/mol. Its IUPAC name is 6-[(9S)-9-(3-ethoxy-4-hydroxyphenyl)-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]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(9S)-9-(3-ethoxy-4-hydroxyphenyl)-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]hexanoic acid
• PubChem CID: 19252065
• Molecular Formula: C27H30N2O7S2
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.15
• IUPAC Name: 6-[(9S)-9-(3-ethoxy-4-hydroxyphenyl)-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]hexanoic acid
• SMILES: CCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CCCCCC(=O)O)C(=O)C45)C23)ccc1O
• InChI: InChI=1S/C27H30N2O7S2/c1-2-36-16-10-12(7-8-15(16)30)18-19-13-11-14(22(19)37-24-23(18)38-27(35)28-24)21-20(13)25(33)29(26(21)34)9-5-3-4-6-17(31)32/h7-8,10,13-14,18-22,30H,2-6,9,11H2,1H3,(H,28,35)(H,31,32)
• InChIKey: RQAKLSIRIJKHLA-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 137.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	3.66
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(9S)-9-(3-ethoxy-4-hydroxyphenyl)-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]hexanoic acid?

The IUPAC name of 6-[(9S)-9-(3-ethoxy-4-hydroxyphenyl)-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]hexanoic acid (CID 19252065) is 6-[(9S)-9-(3-ethoxy-4-hydroxyphenyl)-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]hexanoic acid.

What is the SMILES notation for 6-[(9S)-9-(3-ethoxy-4-hydroxyphenyl)-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]hexanoic acid?

The canonical SMILES for 6-[(9S)-9-(3-ethoxy-4-hydroxyphenyl)-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]hexanoic acid is CCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CCCCCC(=O)O)C(=O)C45)C23)ccc1O.

What is the InChIKey of 6-[(9S)-9-(3-ethoxy-4-hydroxyphenyl)-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]hexanoic acid?

The InChIKey is RQAKLSIRIJKHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O7S2/c1-2-36-16-10-12(7-8-15(16)30)18-19-13-11-14(22(19)37-24-23(18)38-27(35)28-24)21-20(13)25(33)29(26(21)34)9-5-3-4-6-17(31)32/h7-8,10,13-14,18-22,30H,2-6,9,11H2,1H3,(H,28,35)(H,31,32).

What are the key properties of 6-[(9S)-9-(3-ethoxy-4-hydroxyphenyl)-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]hexanoic acid?

6-[(9S)-9-(3-ethoxy-4-hydroxyphenyl)-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]hexanoic acid has a molecular weight of 558.68 g/mol, XLogP of 3.66, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(9S)-9-(3-ethoxy-4-hydroxyphenyl)-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]hexanoic acid is sourced from PubChem (CID 19252065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).