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

C31H55N5O9 — CID 508508

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

(6R,9R,12S,15S,18R,19R)-12-[(2R)-butan-2-yl]-19-hexyl-6-[(1S)-1-hydroxyethyl]-9-(hydroxymethyl)-18-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (PubChem CID 508508) has the molecular formula C31H55N5O9 and a molecular weight of 641.81 g/mol. Its IUPAC name is (6R,9R,12S,15S,18R,19R)-12-[(2R)-butan-2-yl]-19-hexyl-6-[(1S)-1-hydroxyethyl]-9-(hydroxymethyl)-18-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone.

Molecular Properties

• Compound Name: (6R,9R,12S,15S,18R,19R)-12-[(2R)-butan-2-yl]-19-hexyl-6-[(1S)-1-hydroxyethyl]-9-(hydroxymethyl)-18-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
• PubChem CID: 508508
• Molecular Formula: C31H55N5O9
• Molecular Weight: 641.81 g/mol
• Exact Mass: 641.40
• IUPAC Name: (6R,9R,12S,15S,18R,19R)-12-[(2R)-butan-2-yl]-19-hexyl-6-[(1S)-1-hydroxyethyl]-9-(hydroxymethyl)-18-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
• SMILES: CCCCCC[C@H]1OC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CO)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C
• InChI: InChI=1S/C31H55N5O9/c1-8-10-11-12-13-23-19(6)27(40)33-21(14-17(3)4)28(41)35-25(18(5)9-2)31(44)34-22(16-37)29(42)36-26(20(7)38)30(43)32-15-24(39)45-23/h17-23,25-26,37-38H,8-16H2,1-7H3,(H,32,43)(H,33,40)(H,34,44)(H,35,41)(H,36,42)/t18-,19-,20+,21+,22-,23-,25+,26-/m1/s1
• InChIKey: MOXOSDFPWIMCCF-PBIXGGJMSA-N
• XLogP: 0.04
• TPSA: 212.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.81
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	7
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 (6R,9R,12S,15S,18R,19R)-12-[(2R)-butan-2-yl]-19-hexyl-6-[(1S)-1-hydroxyethyl]-9-(hydroxymethyl)-18-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?

The IUPAC name of (6R,9R,12S,15S,18R,19R)-12-[(2R)-butan-2-yl]-19-hexyl-6-[(1S)-1-hydroxyethyl]-9-(hydroxymethyl)-18-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (CID 508508) is (6R,9R,12S,15S,18R,19R)-12-[(2R)-butan-2-yl]-19-hexyl-6-[(1S)-1-hydroxyethyl]-9-(hydroxymethyl)-18-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone.

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

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

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

The InChIKey is MOXOSDFPWIMCCF-PBIXGGJMSA-N. The full InChI is InChI=1S/C31H55N5O9/c1-8-10-11-12-13-23-19(6)27(40)33-21(14-17(3)4)28(41)35-25(18(5)9-2)31(44)34-22(16-37)29(42)36-26(20(7)38)30(43)32-15-24(39)45-23/h17-23,25-26,37-38H,8-16H2,1-7H3,(H,32,43)(H,33,40)(H,34,44)(H,35,41)(H,36,42)/t18-,19-,20+,21+,22-,23-,25+,26-/m1/s1.

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

(6R,9R,12S,15S,18R,19R)-12-[(2R)-butan-2-yl]-19-hexyl-6-[(1S)-1-hydroxyethyl]-9-(hydroxymethyl)-18-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone has a molecular weight of 641.81 g/mol, XLogP of 0.04, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R,12S,15S,18R,19R)-12-[(2R)-butan-2-yl]-19-hexyl-6-[(1S)-1-hydroxyethyl]-9-(hydroxymethyl)-18-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 508508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).