(3S,6S,9S,12S,15S,18R)-6-(aminomethyl)-3-(3-aminopropoxymethyl)-15,16-dibutyl-9-cycloheptyl-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

C38H72N8O6 — CID 167319394

About (3S,6S,9S,12S,15S,18R)-6-(aminomethyl)-3-(3-aminopropoxymethyl)-15,16-dibutyl-9-cycloheptyl-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

(3S,6S,9S,12S,15S,18R)-6-(aminomethyl)-3-(3-aminopropoxymethyl)-15,16-dibutyl-9-cycloheptyl-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone (PubChem CID 167319394) has the molecular formula C38H72N8O6 and a molecular weight of 737.04 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18R)-6-(aminomethyl)-3-(3-aminopropoxymethyl)-15,16-dibutyl-9-cycloheptyl-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15S,18R)-6-(aminomethyl)-3-(3-aminopropoxymethyl)-15,16-dibutyl-9-cycloheptyl-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
• PubChem CID: 167319394
• Molecular Formula: C38H72N8O6
• Molecular Weight: 737.04 g/mol
• Exact Mass: 736.56
• IUPAC Name: (3S,6S,9S,12S,15S,18R)-6-(aminomethyl)-3-(3-aminopropoxymethyl)-15,16-dibutyl-9-cycloheptyl-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C2CCCCCC2)C(=O)N[C@@H](CN)C(=O)N[C@@H](COCCCN)C(=O)N[C@H](C)CN1CCCC
• InChI: InChI=1S/C38H72N8O6/c1-7-9-18-31-38(51)45(6)32(22-26(3)4)36(49)44-33(28-16-13-11-12-14-17-28)37(50)42-29(23-40)34(47)43-30(25-52-21-15-19-39)35(48)41-27(5)24-46(31)20-10-8-2/h26-33H,7-25,39-40H2,1-6H3,(H,41,48)(H,42,50)(H,43,47)(H,44,49)/t27-,29+,30+,31+,32+,33+/m1/s1
• InChIKey: AEOLVNDHRZETAZ-GGCMZBLWSA-N
• XLogP: 1.79
• TPSA: 201.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.04
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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,18R)-6-(aminomethyl)-3-(3-aminopropoxymethyl)-15,16-dibutyl-9-cycloheptyl-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

The IUPAC name of (3S,6S,9S,12S,15S,18R)-6-(aminomethyl)-3-(3-aminopropoxymethyl)-15,16-dibutyl-9-cycloheptyl-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone (CID 167319394) is (3S,6S,9S,12S,15S,18R)-6-(aminomethyl)-3-(3-aminopropoxymethyl)-15,16-dibutyl-9-cycloheptyl-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone.

What is the SMILES notation for (3S,6S,9S,12S,15S,18R)-6-(aminomethyl)-3-(3-aminopropoxymethyl)-15,16-dibutyl-9-cycloheptyl-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

The canonical SMILES for (3S,6S,9S,12S,15S,18R)-6-(aminomethyl)-3-(3-aminopropoxymethyl)-15,16-dibutyl-9-cycloheptyl-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone is CCCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C2CCCCCC2)C(=O)N[C@@H](CN)C(=O)N[C@@H](COCCCN)C(=O)N[C@H](C)CN1CCCC.

What is the InChIKey of (3S,6S,9S,12S,15S,18R)-6-(aminomethyl)-3-(3-aminopropoxymethyl)-15,16-dibutyl-9-cycloheptyl-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

The InChIKey is AEOLVNDHRZETAZ-GGCMZBLWSA-N. The full InChI is InChI=1S/C38H72N8O6/c1-7-9-18-31-38(51)45(6)32(22-26(3)4)36(49)44-33(28-16-13-11-12-14-17-28)37(50)42-29(23-40)34(47)43-30(25-52-21-15-19-39)35(48)41-27(5)24-46(31)20-10-8-2/h26-33H,7-25,39-40H2,1-6H3,(H,41,48)(H,42,50)(H,43,47)(H,44,49)/t27-,29+,30+,31+,32+,33+/m1/s1.

What are the key properties of (3S,6S,9S,12S,15S,18R)-6-(aminomethyl)-3-(3-aminopropoxymethyl)-15,16-dibutyl-9-cycloheptyl-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

(3S,6S,9S,12S,15S,18R)-6-(aminomethyl)-3-(3-aminopropoxymethyl)-15,16-dibutyl-9-cycloheptyl-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone has a molecular weight of 737.04 g/mol, XLogP of 1.79, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15S,18R)-6-(aminomethyl)-3-(3-aminopropoxymethyl)-15,16-dibutyl-9-cycloheptyl-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 167319394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).