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

C36H66N6O8 — CID 138478918

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

(6S,9S,12S,15S,18R,19R)-6-(2-aminoethyl)-12-[(2S)-butan-2-yl]-19-decyl-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (PubChem CID 138478918) has the molecular formula C36H66N6O8 and a molecular weight of 710.96 g/mol. Its IUPAC name is (6S,9S,12S,15S,18R,19R)-6-(2-aminoethyl)-12-[(2S)-butan-2-yl]-19-decyl-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-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)-6-(2-aminoethyl)-12-[(2S)-butan-2-yl]-19-decyl-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
• PubChem CID: 138478918
• Molecular Formula: C36H66N6O8
• Molecular Weight: 710.96 g/mol
• Exact Mass: 710.49
• IUPAC Name: (6S,9S,12S,15S,18R,19R)-6-(2-aminoethyl)-12-[(2S)-butan-2-yl]-19-decyl-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
• SMILES: CCCCCCCCCC[C@H]1OC(=O)CNC(=O)[C@H](CCN)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C
• InChI: InChI=1S/C36H66N6O8/c1-8-10-11-12-13-14-15-16-17-29-25(6)36(49)42(7)28(20-23(3)4)34(47)41-31(24(5)9-2)35(48)40-27(22-43)33(46)39-26(18-19-37)32(45)38-21-30(44)50-29/h23-29,31,43H,8-22,37H2,1-7H3,(H,38,45)(H,39,46)(H,40,48)(H,41,47)/t24-,25+,26-,27-,28-,29+,31-/m0/s1
• InChIKey: GLPZLWIPRCXWPX-KKFDTFJRSA-N
• XLogP: 1.91
• TPSA: 209.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.96
LogP ≤ 5	1.91
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 (6S,9S,12S,15S,18R,19R)-6-(2-aminoethyl)-12-[(2S)-butan-2-yl]-19-decyl-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-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)-6-(2-aminoethyl)-12-[(2S)-butan-2-yl]-19-decyl-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (CID 138478918) is (6S,9S,12S,15S,18R,19R)-6-(2-aminoethyl)-12-[(2S)-butan-2-yl]-19-decyl-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-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)-6-(2-aminoethyl)-12-[(2S)-butan-2-yl]-19-decyl-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-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)-6-(2-aminoethyl)-12-[(2S)-butan-2-yl]-19-decyl-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is CCCCCCCCCC[C@H]1OC(=O)CNC(=O)[C@H](CCN)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](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)-6-(2-aminoethyl)-12-[(2S)-butan-2-yl]-19-decyl-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?

The InChIKey is GLPZLWIPRCXWPX-KKFDTFJRSA-N. The full InChI is InChI=1S/C36H66N6O8/c1-8-10-11-12-13-14-15-16-17-29-25(6)36(49)42(7)28(20-23(3)4)34(47)41-31(24(5)9-2)35(48)40-27(22-43)33(46)39-26(18-19-37)32(45)38-21-30(44)50-29/h23-29,31,43H,8-22,37H2,1-7H3,(H,38,45)(H,39,46)(H,40,48)(H,41,47)/t24-,25+,26-,27-,28-,29+,31-/m0/s1.

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

(6S,9S,12S,15S,18R,19R)-6-(2-aminoethyl)-12-[(2S)-butan-2-yl]-19-decyl-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone has a molecular weight of 710.96 g/mol, XLogP of 1.91, 16 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)-6-(2-aminoethyl)-12-[(2S)-butan-2-yl]-19-decyl-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 138478918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).