2-[(3S,6S,9S,12R,14S)-9-[(7R)-7-benzoyloxy-6-oxooctyl]-6-ethyl-6,14-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]acetic acid

C32H44N4O9 — CID 58726025

About 2-[(3S,6S,9S,12R,14S)-9-[(7R)-7-benzoyloxy-6-oxooctyl]-6-ethyl-6,14-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]acetic acid

2-[(3S,6S,9S,12R,14S)-9-[(7R)-7-benzoyloxy-6-oxooctyl]-6-ethyl-6,14-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]acetic acid (PubChem CID 58726025) has the molecular formula C32H44N4O9 and a molecular weight of 628.72 g/mol. Its IUPAC name is 2-[(3S,6S,9S,12R,14S)-9-[(7R)-7-benzoyloxy-6-oxooctyl]-6-ethyl-6,14-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,9S,12R,14S)-9-[(7R)-7-benzoyloxy-6-oxooctyl]-6-ethyl-6,14-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]acetic acid
• PubChem CID: 58726025
• Molecular Formula: C32H44N4O9
• Molecular Weight: 628.72 g/mol
• Exact Mass: 628.31
• IUPAC Name: 2-[(3S,6S,9S,12R,14S)-9-[(7R)-7-benzoyloxy-6-oxooctyl]-6-ethyl-6,14-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]acetic acid
• SMILES: CC[C@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@@H](C)OC(=O)c2ccccc2)NC(=O)[C@H]2C[C@H](C)CN2C(=O)[C@H](CC(=O)O)NC1=O
• InChI: InChI=1S/C32H44N4O9/c1-5-32(4)31(44)34-23(17-26(38)39)29(42)36-18-19(2)16-24(36)28(41)33-22(27(40)35-32)14-10-7-11-15-25(37)20(3)45-30(43)21-12-8-6-9-13-21/h6,8-9,12-13,19-20,22-24H,5,7,10-11,14-18H2,1-4H3,(H,33,41)(H,34,44)(H,35,40)(H,38,39)/t19-,20+,22-,23-,24+,32-/m0/s1
• InChIKey: QJOXTOZJHMHVSC-OAHMYXJBSA-N
• XLogP: 1.73
• TPSA: 188.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.72
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,9S,12R,14S)-9-[(7R)-7-benzoyloxy-6-oxooctyl]-6-ethyl-6,14-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]acetic acid?

The IUPAC name of 2-[(3S,6S,9S,12R,14S)-9-[(7R)-7-benzoyloxy-6-oxooctyl]-6-ethyl-6,14-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]acetic acid (CID 58726025) is 2-[(3S,6S,9S,12R,14S)-9-[(7R)-7-benzoyloxy-6-oxooctyl]-6-ethyl-6,14-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6S,9S,12R,14S)-9-[(7R)-7-benzoyloxy-6-oxooctyl]-6-ethyl-6,14-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]acetic acid?

The canonical SMILES for 2-[(3S,6S,9S,12R,14S)-9-[(7R)-7-benzoyloxy-6-oxooctyl]-6-ethyl-6,14-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]acetic acid is CC[C@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@@H](C)OC(=O)c2ccccc2)NC(=O)[C@H]2C[C@H](C)CN2C(=O)[C@H](CC(=O)O)NC1=O.

What is the InChIKey of 2-[(3S,6S,9S,12R,14S)-9-[(7R)-7-benzoyloxy-6-oxooctyl]-6-ethyl-6,14-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]acetic acid?

The InChIKey is QJOXTOZJHMHVSC-OAHMYXJBSA-N. The full InChI is InChI=1S/C32H44N4O9/c1-5-32(4)31(44)34-23(17-26(38)39)29(42)36-18-19(2)16-24(36)28(41)33-22(27(40)35-32)14-10-7-11-15-25(37)20(3)45-30(43)21-12-8-6-9-13-21/h6,8-9,12-13,19-20,22-24H,5,7,10-11,14-18H2,1-4H3,(H,33,41)(H,34,44)(H,35,40)(H,38,39)/t19-,20+,22-,23-,24+,32-/m0/s1.

What are the key properties of 2-[(3S,6S,9S,12R,14S)-9-[(7R)-7-benzoyloxy-6-oxooctyl]-6-ethyl-6,14-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]acetic acid?

2-[(3S,6S,9S,12R,14S)-9-[(7R)-7-benzoyloxy-6-oxooctyl]-6-ethyl-6,14-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]acetic acid has a molecular weight of 628.72 g/mol, XLogP of 1.73, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9S,12R,14S)-9-[(7R)-7-benzoyloxy-6-oxooctyl]-6-ethyl-6,14-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]acetic acid is sourced from PubChem (CID 58726025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).