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

C35H63N5O9 — CID 155228546

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

(6S,9S,12S,15S,18R)-19-decyl-6-(2-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-12-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (PubChem CID 155228546) has the molecular formula C35H63N5O9 and a molecular weight of 697.92 g/mol. Its IUPAC name is (6S,9S,12S,15S,18R)-19-decyl-6-(2-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-12-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)-19-decyl-6-(2-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-12-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
• PubChem CID: 155228546
• Molecular Formula: C35H63N5O9
• Molecular Weight: 697.92 g/mol
• Exact Mass: 697.46
• IUPAC Name: (6S,9S,12S,15S,18R)-19-decyl-6-(2-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-12-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
• SMILES: CCCCCCCCCCC1OC(=O)CNC(=O)[C@H](CCO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C
• InChI: InChI=1S/C35H63N5O9/c1-7-9-10-11-12-13-14-15-17-29-24(5)35(48)40(6)28(20-23(3)4)34(47)38-25(16-8-2)32(45)39-27(22-42)33(46)37-26(18-19-41)31(44)36-21-30(43)49-29/h23-29,41-42H,7-22H2,1-6H3,(H,36,44)(H,37,46)(H,38,47)(H,39,45)/t24-,25+,26+,27+,28+,29?/m1/s1
• InChIKey: NKMCOBRGALXEFQ-SWCHANJSSA-N
• XLogP: 1.70
• TPSA: 203.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.92
LogP ≤ 5	1.70
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)-19-decyl-6-(2-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-12-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)-19-decyl-6-(2-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-12-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (CID 155228546) is (6S,9S,12S,15S,18R)-19-decyl-6-(2-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-12-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)-19-decyl-6-(2-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-12-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)-19-decyl-6-(2-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-12-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is CCCCCCCCCCC1OC(=O)CNC(=O)[C@H](CCO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C.

What is the InChIKey of (6S,9S,12S,15S,18R)-19-decyl-6-(2-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-12-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?

The InChIKey is NKMCOBRGALXEFQ-SWCHANJSSA-N. The full InChI is InChI=1S/C35H63N5O9/c1-7-9-10-11-12-13-14-15-17-29-24(5)35(48)40(6)28(20-23(3)4)34(47)38-25(16-8-2)32(45)39-27(22-42)33(46)37-26(18-19-41)31(44)36-21-30(43)49-29/h23-29,41-42H,7-22H2,1-6H3,(H,36,44)(H,37,46)(H,38,47)(H,39,45)/t24-,25+,26+,27+,28+,29?/m1/s1.

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

(6S,9S,12S,15S,18R)-19-decyl-6-(2-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-12-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone has a molecular weight of 697.92 g/mol, XLogP of 1.70, 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)-19-decyl-6-(2-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-12-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 155228546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).