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

C34H61N5O9 — CID 155209977

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

(6S,9S,12S,15S,18R,19R)-19-decyl-6,9-bis(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (PubChem CID 155209977) has the molecular formula C34H61N5O9 and a molecular weight of 683.89 g/mol. Its IUPAC name is (6S,9S,12S,15S,18R,19R)-19-decyl-6,9-bis(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-12-propan-2-yl-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)-19-decyl-6,9-bis(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
• PubChem CID: 155209977
• Molecular Formula: C34H61N5O9
• Molecular Weight: 683.89 g/mol
• Exact Mass: 683.45
• IUPAC Name: (6S,9S,12S,15S,18R,19R)-19-decyl-6,9-bis(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-12-propan-2-yl-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](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C
• InChI: InChI=1S/C34H61N5O9/c1-8-9-10-11-12-13-14-15-16-27-23(6)34(47)39(7)26(17-21(2)3)32(45)38-29(22(4)5)33(46)37-25(20-41)31(44)36-24(19-40)30(43)35-18-28(42)48-27/h21-27,29,40-41H,8-20H2,1-7H3,(H,35,43)(H,36,44)(H,37,46)(H,38,45)/t23-,24+,25+,26+,27-,29+/m1/s1
• InChIKey: DPQUIBUZFGUIFQ-VKPSHQAOSA-N
• XLogP: 1.16
• TPSA: 203.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.89
LogP ≤ 5	1.16
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)-19-decyl-6,9-bis(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-12-propan-2-yl-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)-19-decyl-6,9-bis(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (CID 155209977) is (6S,9S,12S,15S,18R,19R)-19-decyl-6,9-bis(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-12-propan-2-yl-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)-19-decyl-6,9-bis(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-12-propan-2-yl-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)-19-decyl-6,9-bis(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-12-propan-2-yl-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](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)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)-19-decyl-6,9-bis(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?

The InChIKey is DPQUIBUZFGUIFQ-VKPSHQAOSA-N. The full InChI is InChI=1S/C34H61N5O9/c1-8-9-10-11-12-13-14-15-16-27-23(6)34(47)39(7)26(17-21(2)3)32(45)38-29(22(4)5)33(46)37-25(20-41)31(44)36-24(19-40)30(43)35-18-28(42)48-27/h21-27,29,40-41H,8-20H2,1-7H3,(H,35,43)(H,36,44)(H,37,46)(H,38,45)/t23-,24+,25+,26+,27-,29+/m1/s1.

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

(6S,9S,12S,15S,18R,19R)-19-decyl-6,9-bis(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone has a molecular weight of 683.89 g/mol, XLogP of 1.16, 14 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)-19-decyl-6,9-bis(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 155209977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).