(3S,6S,9S,12S,15S)-6-(aminomethyl)-9-cyclohexyl-16-hexyl-3-[(1S)-1-hydroxyethyl]-13-methyl-12-(2-methylpropyl)-15-(2,2,2-trifluoroethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

C34H60F3N7O6 — CID 162512519

About (3S,6S,9S,12S,15S)-6-(aminomethyl)-9-cyclohexyl-16-hexyl-3-[(1S)-1-hydroxyethyl]-13-methyl-12-(2-methylpropyl)-15-(2,2,2-trifluoroethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

(3S,6S,9S,12S,15S)-6-(aminomethyl)-9-cyclohexyl-16-hexyl-3-[(1S)-1-hydroxyethyl]-13-methyl-12-(2-methylpropyl)-15-(2,2,2-trifluoroethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone (PubChem CID 162512519) has the molecular formula C34H60F3N7O6 and a molecular weight of 719.89 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S)-6-(aminomethyl)-9-cyclohexyl-16-hexyl-3-[(1S)-1-hydroxyethyl]-13-methyl-12-(2-methylpropyl)-15-(2,2,2-trifluoroethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15S)-6-(aminomethyl)-9-cyclohexyl-16-hexyl-3-[(1S)-1-hydroxyethyl]-13-methyl-12-(2-methylpropyl)-15-(2,2,2-trifluoroethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
• PubChem CID: 162512519
• Molecular Formula: C34H60F3N7O6
• Molecular Weight: 719.89 g/mol
• Exact Mass: 719.46
• IUPAC Name: (3S,6S,9S,12S,15S)-6-(aminomethyl)-9-cyclohexyl-16-hexyl-3-[(1S)-1-hydroxyethyl]-13-methyl-12-(2-methylpropyl)-15-(2,2,2-trifluoroethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
• SMILES: CCCCCCN1CCNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1CC(F)(F)F
• InChI: InChI=1S/C34H60F3N7O6/c1-6-7-8-12-16-44-17-15-39-31(48)27(22(4)45)41-29(46)24(20-38)40-32(49)28(23-13-10-9-11-14-23)42-30(47)25(18-21(2)3)43(5)33(50)26(44)19-34(35,36)37/h21-28,45H,6-20,38H2,1-5H3,(H,39,48)(H,40,49)(H,41,46)(H,42,47)/t22-,24-,25-,26-,27-,28-/m0/s1
• InChIKey: BQJKDPFVZISZAG-LSXSSXCESA-N
• XLogP: 1.57
• TPSA: 186.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.89
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	6
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 (3S,6S,9S,12S,15S)-6-(aminomethyl)-9-cyclohexyl-16-hexyl-3-[(1S)-1-hydroxyethyl]-13-methyl-12-(2-methylpropyl)-15-(2,2,2-trifluoroethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

The IUPAC name of (3S,6S,9S,12S,15S)-6-(aminomethyl)-9-cyclohexyl-16-hexyl-3-[(1S)-1-hydroxyethyl]-13-methyl-12-(2-methylpropyl)-15-(2,2,2-trifluoroethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone (CID 162512519) is (3S,6S,9S,12S,15S)-6-(aminomethyl)-9-cyclohexyl-16-hexyl-3-[(1S)-1-hydroxyethyl]-13-methyl-12-(2-methylpropyl)-15-(2,2,2-trifluoroethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone.

What is the SMILES notation for (3S,6S,9S,12S,15S)-6-(aminomethyl)-9-cyclohexyl-16-hexyl-3-[(1S)-1-hydroxyethyl]-13-methyl-12-(2-methylpropyl)-15-(2,2,2-trifluoroethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

The canonical SMILES for (3S,6S,9S,12S,15S)-6-(aminomethyl)-9-cyclohexyl-16-hexyl-3-[(1S)-1-hydroxyethyl]-13-methyl-12-(2-methylpropyl)-15-(2,2,2-trifluoroethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone is CCCCCCN1CCNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1CC(F)(F)F.

What is the InChIKey of (3S,6S,9S,12S,15S)-6-(aminomethyl)-9-cyclohexyl-16-hexyl-3-[(1S)-1-hydroxyethyl]-13-methyl-12-(2-methylpropyl)-15-(2,2,2-trifluoroethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

The InChIKey is BQJKDPFVZISZAG-LSXSSXCESA-N. The full InChI is InChI=1S/C34H60F3N7O6/c1-6-7-8-12-16-44-17-15-39-31(48)27(22(4)45)41-29(46)24(20-38)40-32(49)28(23-13-10-9-11-14-23)42-30(47)25(18-21(2)3)43(5)33(50)26(44)19-34(35,36)37/h21-28,45H,6-20,38H2,1-5H3,(H,39,48)(H,40,49)(H,41,46)(H,42,47)/t22-,24-,25-,26-,27-,28-/m0/s1.

What are the key properties of (3S,6S,9S,12S,15S)-6-(aminomethyl)-9-cyclohexyl-16-hexyl-3-[(1S)-1-hydroxyethyl]-13-methyl-12-(2-methylpropyl)-15-(2,2,2-trifluoroethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

(3S,6S,9S,12S,15S)-6-(aminomethyl)-9-cyclohexyl-16-hexyl-3-[(1S)-1-hydroxyethyl]-13-methyl-12-(2-methylpropyl)-15-(2,2,2-trifluoroethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone has a molecular weight of 719.89 g/mol, XLogP of 1.57, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15S)-6-(aminomethyl)-9-cyclohexyl-16-hexyl-3-[(1S)-1-hydroxyethyl]-13-methyl-12-(2-methylpropyl)-15-(2,2,2-trifluoroethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 162512519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).