(1R,4R,5S,9S,10S,12R,13S,17S)-15-(4-carboxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid

C31H37NO6 — CID 99735046

About (1R,4R,5S,9S,10S,12R,13S,17S)-15-(4-carboxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid

(1R,4R,5S,9S,10S,12R,13S,17S)-15-(4-carboxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid (PubChem CID 99735046) has the molecular formula C31H37NO6 and a molecular weight of 519.64 g/mol. Its IUPAC name is (1R,4R,5S,9S,10S,12R,13S,17S)-15-(4-carboxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid.

Molecular Properties

• Compound Name: (1R,4R,5S,9S,10S,12R,13S,17S)-15-(4-carboxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
• PubChem CID: 99735046
• Molecular Formula: C31H37NO6
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.26
• IUPAC Name: (1R,4R,5S,9S,10S,12R,13S,17S)-15-(4-carboxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
• SMILES: CC(C)C1=C[C@]23CC[C@@H]4[C@@](C)(CCC[C@]4(C)C(=O)O)[C@@H]2C[C@@H]1[C@@H]1C(=O)N(c2ccc(C(=O)O)cc2)C(=O)[C@@H]13
• InChI: InChI=1S/C31H37NO6/c1-16(2)20-15-31-13-10-21-29(3,11-5-12-30(21,4)28(37)38)22(31)14-19(20)23-24(31)26(34)32(25(23)33)18-8-6-17(7-9-18)27(35)36/h6-9,15-16,19,21-24H,5,10-14H2,1-4H3,(H,35,36)(H,37,38)/t19-,21+,22-,23-,24+,29+,30-,31+/m0/s1
• InChIKey: WRODMTDCIBOFJL-KUTQYLHESA-N
• XLogP: 5.40
• TPSA: 111.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,9S,10S,12R,13S,17S)-15-(4-carboxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid?

The IUPAC name of (1R,4R,5S,9S,10S,12R,13S,17S)-15-(4-carboxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid (CID 99735046) is (1R,4R,5S,9S,10S,12R,13S,17S)-15-(4-carboxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid.

What is the SMILES notation for (1R,4R,5S,9S,10S,12R,13S,17S)-15-(4-carboxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid?

The canonical SMILES for (1R,4R,5S,9S,10S,12R,13S,17S)-15-(4-carboxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid is CC(C)C1=C[C@]23CC[C@@H]4[C@@](C)(CCC[C@]4(C)C(=O)O)[C@@H]2C[C@@H]1[C@@H]1C(=O)N(c2ccc(C(=O)O)cc2)C(=O)[C@@H]13.

What is the InChIKey of (1R,4R,5S,9S,10S,12R,13S,17S)-15-(4-carboxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid?

The InChIKey is WRODMTDCIBOFJL-KUTQYLHESA-N. The full InChI is InChI=1S/C31H37NO6/c1-16(2)20-15-31-13-10-21-29(3,11-5-12-30(21,4)28(37)38)22(31)14-19(20)23-24(31)26(34)32(25(23)33)18-8-6-17(7-9-18)27(35)36/h6-9,15-16,19,21-24H,5,10-14H2,1-4H3,(H,35,36)(H,37,38)/t19-,21+,22-,23-,24+,29+,30-,31+/m0/s1.

What are the key properties of (1R,4R,5S,9S,10S,12R,13S,17S)-15-(4-carboxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid?

(1R,4R,5S,9S,10S,12R,13S,17S)-15-(4-carboxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid has a molecular weight of 519.64 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,5S,9S,10S,12R,13S,17S)-15-(4-carboxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid is sourced from PubChem (CID 99735046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).