(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-[3-(3-methyl-5-propylcyclohexyl)propyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

C38H68N6O8 — CID 155228377

About (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-[3-(3-methyl-5-propylcyclohexyl)propyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-[3-(3-methyl-5-propylcyclohexyl)propyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (PubChem CID 155228377) has the molecular formula C38H68N6O8 and a molecular weight of 737.00 g/mol. Its IUPAC name is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-[3-(3-methyl-5-propylcyclohexyl)propyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone.

Molecular Properties

• Compound Name: (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-[3-(3-methyl-5-propylcyclohexyl)propyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
• PubChem CID: 155228377
• Molecular Formula: C38H68N6O8
• Molecular Weight: 737.00 g/mol
• Exact Mass: 736.51
• IUPAC Name: (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-[3-(3-methyl-5-propylcyclohexyl)propyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
• SMILES: CCCC1CC(C)CC(CCC[C@H]2OC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CN)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2C)C1
• InChI: InChI=1S/C38H68N6O8/c1-9-12-26-16-23(5)17-27(18-26)13-11-14-31-25(7)38(51)44(8)30(15-22(3)4)36(49)43-33(24(6)10-2)37(50)41-28(19-39)35(48)42-29(21-45)34(47)40-20-32(46)52-31/h22-31,33,45H,9-21,39H2,1-8H3,(H,40,47)(H,41,50)(H,42,48)(H,43,49)/t23?,24-,25-,26?,27?,28+,29+,30+,31-,33+/m1/s1
• InChIKey: AGLRAXKYIQFMBV-XDGZKHRASA-N
• XLogP: 2.01
• TPSA: 209.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.00
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-[3-(3-methyl-5-propylcyclohexyl)propyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?

The IUPAC name of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-[3-(3-methyl-5-propylcyclohexyl)propyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (CID 155228377) is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-[3-(3-methyl-5-propylcyclohexyl)propyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone.

What is the SMILES notation for (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-[3-(3-methyl-5-propylcyclohexyl)propyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?

The canonical SMILES for (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-[3-(3-methyl-5-propylcyclohexyl)propyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is CCCC1CC(C)CC(CCC[C@H]2OC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CN)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2C)C1.

What is the InChIKey of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-[3-(3-methyl-5-propylcyclohexyl)propyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?

The InChIKey is AGLRAXKYIQFMBV-XDGZKHRASA-N. The full InChI is InChI=1S/C38H68N6O8/c1-9-12-26-16-23(5)17-27(18-26)13-11-14-31-25(7)38(51)44(8)30(15-22(3)4)36(49)43-33(24(6)10-2)37(50)41-28(19-39)35(48)42-29(21-45)34(47)40-20-32(46)52-31/h22-31,33,45H,9-21,39H2,1-8H3,(H,40,47)(H,41,50)(H,42,48)(H,43,49)/t23?,24-,25-,26?,27?,28+,29+,30+,31-,33+/m1/s1.

What are the key properties of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-[3-(3-methyl-5-propylcyclohexyl)propyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?

(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-[3-(3-methyl-5-propylcyclohexyl)propyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone has a molecular weight of 737.00 g/mol, XLogP of 2.01, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-[3-(3-methyl-5-propylcyclohexyl)propyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 155228377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).