(3R,6S,9S,15S,18R,19R)-6-[(3-amino-2-hydroxypropoxy)methyl]-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone

C37H69N7O8 — CID 155228530

About (3R,6S,9S,15S,18R,19R)-6-[(3-amino-2-hydroxypropoxy)methyl]-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone

(3R,6S,9S,15S,18R,19R)-6-[(3-amino-2-hydroxypropoxy)methyl]-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone (PubChem CID 155228530) has the molecular formula C37H69N7O8 and a molecular weight of 740.00 g/mol. Its IUPAC name is (3R,6S,9S,15S,18R,19R)-6-[(3-amino-2-hydroxypropoxy)methyl]-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone.

Molecular Properties

• Compound Name: (3R,6S,9S,15S,18R,19R)-6-[(3-amino-2-hydroxypropoxy)methyl]-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
• PubChem CID: 155228530
• Molecular Formula: C37H69N7O8
• Molecular Weight: 740.00 g/mol
• Exact Mass: 739.52
• IUPAC Name: (3R,6S,9S,15S,18R,19R)-6-[(3-amino-2-hydroxypropoxy)methyl]-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
• SMILES: CCCCCC[C@H]1OC[C@@H](C)NC(=O)[C@H](COCC(O)CN)NC(=O)[C@H](CN)NC(=O)C(C2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C
• InChI: InChI=1S/C37H69N7O8/c1-7-8-9-13-16-31-25(5)37(50)44(6)30(17-23(2)3)35(48)43-32(26-14-11-10-12-15-26)36(49)41-28(19-39)33(46)42-29(22-51-21-27(45)18-38)34(47)40-24(4)20-52-31/h23-32,45H,7-22,38-39H2,1-6H3,(H,40,47)(H,41,49)(H,42,46)(H,43,48)/t24-,25-,27?,28+,29+,30+,31-,32?/m1/s1
• InChIKey: KWFUHGBOFSQEIB-ICFLETIISA-N
• XLogP: 0.70
• TPSA: 227.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.00
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,15S,18R,19R)-6-[(3-amino-2-hydroxypropoxy)methyl]-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?

The IUPAC name of (3R,6S,9S,15S,18R,19R)-6-[(3-amino-2-hydroxypropoxy)methyl]-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone (CID 155228530) is (3R,6S,9S,15S,18R,19R)-6-[(3-amino-2-hydroxypropoxy)methyl]-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone.

What is the SMILES notation for (3R,6S,9S,15S,18R,19R)-6-[(3-amino-2-hydroxypropoxy)methyl]-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?

The canonical SMILES for (3R,6S,9S,15S,18R,19R)-6-[(3-amino-2-hydroxypropoxy)methyl]-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone is CCCCCC[C@H]1OC[C@@H](C)NC(=O)[C@H](COCC(O)CN)NC(=O)[C@H](CN)NC(=O)C(C2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C.

What is the InChIKey of (3R,6S,9S,15S,18R,19R)-6-[(3-amino-2-hydroxypropoxy)methyl]-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?

The InChIKey is KWFUHGBOFSQEIB-ICFLETIISA-N. The full InChI is InChI=1S/C37H69N7O8/c1-7-8-9-13-16-31-25(5)37(50)44(6)30(17-23(2)3)35(48)43-32(26-14-11-10-12-15-26)36(49)41-28(19-39)33(46)42-29(22-51-21-27(45)18-38)34(47)40-24(4)20-52-31/h23-32,45H,7-22,38-39H2,1-6H3,(H,40,47)(H,41,49)(H,42,46)(H,43,48)/t24-,25-,27?,28+,29+,30+,31-,32?/m1/s1.

What are the key properties of (3R,6S,9S,15S,18R,19R)-6-[(3-amino-2-hydroxypropoxy)methyl]-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?

(3R,6S,9S,15S,18R,19R)-6-[(3-amino-2-hydroxypropoxy)methyl]-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone has a molecular weight of 740.00 g/mol, XLogP of 0.70, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9S,15S,18R,19R)-6-[(3-amino-2-hydroxypropoxy)methyl]-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone is sourced from PubChem (CID 155228530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).