3-[(1R,2S,9S,10R,11R,12R,16S)-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]propanoic acid

C24H24N2O7S2 — CID 98151968

About 3-[(1R,2S,9S,10R,11R,12R,16S)-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]propanoic acid

3-[(1R,2S,9S,10R,11R,12R,16S)-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]propanoic acid (PubChem CID 98151968) has the molecular formula C24H24N2O7S2 and a molecular weight of 516.60 g/mol. Its IUPAC name is 3-[(1R,2S,9S,10R,11R,12R,16S)-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]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,2S,9S,10R,11R,12R,16S)-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]propanoic acid
• PubChem CID: 98151968
• Molecular Formula: C24H24N2O7S2
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.10
• IUPAC Name: 3-[(1R,2S,9S,10R,11R,12R,16S)-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]propanoic acid
• SMILES: CCOc1cc([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/C24H24N2O7S2/c1-2-33-13-7-9(3-4-12(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)6-5-14(28)29/h3-4,7,10-11,15-19,27H,2,5-6,8H2,1H3,(H,25,32)(H,28,29)/t10-,11+,15+,16+,17+,18+,19-/m0/s1
• InChIKey: BWSWDBNLAXXHNC-HCPZCFLBSA-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 3-[(1R,2S,9S,10R,11R,12R,16S)-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]propanoic acid?

The IUPAC name of 3-[(1R,2S,9S,10R,11R,12R,16S)-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]propanoic acid (CID 98151968) is 3-[(1R,2S,9S,10R,11R,12R,16S)-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]propanoic acid.

What is the SMILES notation for 3-[(1R,2S,9S,10R,11R,12R,16S)-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]propanoic acid?

The canonical SMILES for 3-[(1R,2S,9S,10R,11R,12R,16S)-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]propanoic acid is CCOc1cc([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-[(1R,2S,9S,10R,11R,12R,16S)-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]propanoic acid?

The InChIKey is BWSWDBNLAXXHNC-HCPZCFLBSA-N. The full InChI is InChI=1S/C24H24N2O7S2/c1-2-33-13-7-9(3-4-12(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)6-5-14(28)29/h3-4,7,10-11,15-19,27H,2,5-6,8H2,1H3,(H,25,32)(H,28,29)/t10-,11+,15+,16+,17+,18+,19-/m0/s1.

What are the key properties of 3-[(1R,2S,9S,10R,11R,12R,16S)-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]propanoic acid?

3-[(1R,2S,9S,10R,11R,12R,16S)-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]propanoic 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 3-[(1R,2S,9S,10R,11R,12R,16S)-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]propanoic acid is sourced from PubChem (CID 98151968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).