(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-butan-2-yl-19-hexyl-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone

C31H58N6O7 — CID 155209833

About (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-butan-2-yl-19-hexyl-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone

(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-butan-2-yl-19-hexyl-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone (PubChem CID 155209833) has the molecular formula C31H58N6O7 and a molecular weight of 626.84 g/mol. Its IUPAC name is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-butan-2-yl-19-hexyl-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone.

Molecular Properties

• Compound Name: (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-butan-2-yl-19-hexyl-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
• PubChem CID: 155209833
• Molecular Formula: C31H58N6O7
• Molecular Weight: 626.84 g/mol
• Exact Mass: 626.44
• IUPAC Name: (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-butan-2-yl-19-hexyl-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
• SMILES: CCCCCC[C@H]1OCCNC(=O)[C@H](CO)NC(=O)[C@H](CN)NC(=O)[C@H](C(C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C
• InChI: InChI=1S/C31H58N6O7/c1-8-10-11-12-13-25-21(6)31(43)37(7)24(16-19(3)4)29(41)36-26(20(5)9-2)30(42)34-22(17-32)28(40)35-23(18-38)27(39)33-14-15-44-25/h19-26,38H,8-18,32H2,1-7H3,(H,33,39)(H,34,42)(H,35,40)(H,36,41)/t20?,21-,22+,23+,24+,25-,26+/m1/s1
• InChIKey: IMHMFLHWMODZSX-VSSXBOMJSA-N
• XLogP: 0.43
• TPSA: 192.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.84
LogP ≤ 5	0.43
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 (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-butan-2-yl-19-hexyl-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?

The IUPAC name of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-butan-2-yl-19-hexyl-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone (CID 155209833) is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-butan-2-yl-19-hexyl-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone.

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

The canonical SMILES for (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-butan-2-yl-19-hexyl-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone is CCCCCC[C@H]1OCCNC(=O)[C@H](CO)NC(=O)[C@H](CN)NC(=O)[C@H](C(C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C.

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

The InChIKey is IMHMFLHWMODZSX-VSSXBOMJSA-N. The full InChI is InChI=1S/C31H58N6O7/c1-8-10-11-12-13-25-21(6)31(43)37(7)24(16-19(3)4)29(41)36-26(20(5)9-2)30(42)34-22(17-32)28(40)35-23(18-38)27(39)33-14-15-44-25/h19-26,38H,8-18,32H2,1-7H3,(H,33,39)(H,34,42)(H,35,40)(H,36,41)/t20?,21-,22+,23+,24+,25-,26+/m1/s1.

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

(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-butan-2-yl-19-hexyl-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone has a molecular weight of 626.84 g/mol, XLogP of 0.43, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-butan-2-yl-19-hexyl-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone is sourced from PubChem (CID 155209833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).