(6S,9S,12S,15S)-19-hexyl-6-[(1S)-1-hydroxyethyl]-9-(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

C31H55N5O9 — CID 90475794

About (6S,9S,12S,15S)-19-hexyl-6-[(1S)-1-hydroxyethyl]-9-(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)-19-hexyl-6-[(1S)-1-hydroxyethyl]-9-(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 90475794) has the molecular formula C31H55N5O9 and a molecular weight of 641.81 g/mol. Its IUPAC name is (6S,9S,12S,15S)-19-hexyl-6-[(1S)-1-hydroxyethyl]-9-(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)-19-hexyl-6-[(1S)-1-hydroxyethyl]-9-(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: 90475794
• Molecular Formula: C31H55N5O9
• Molecular Weight: 641.81 g/mol
• Exact Mass: 641.40
• IUPAC Name: (6S,9S,12S,15S)-19-hexyl-6-[(1S)-1-hydroxyethyl]-9-(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: CCCCCCC1OC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)C1C
• InChI: InChI=1S/C31H55N5O9/c1-9-10-11-12-13-23-19(6)31(44)36(8)22(14-17(2)3)28(41)34-25(18(4)5)30(43)33-21(16-37)27(40)35-26(20(7)38)29(42)32-15-24(39)45-23/h17-23,25-26,37-38H,9-16H2,1-8H3,(H,32,42)(H,33,43)(H,34,41)(H,35,40)/t19?,20-,21-,22-,23?,25-,26-/m0/s1
• InChIKey: AYWUZCRVBGTKOG-KOPIQMBDSA-N
• XLogP: -0.01
• TPSA: 203.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.81
LogP ≤ 5	-0.01
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)-19-hexyl-6-[(1S)-1-hydroxyethyl]-9-(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)-19-hexyl-6-[(1S)-1-hydroxyethyl]-9-(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 90475794) is (6S,9S,12S,15S)-19-hexyl-6-[(1S)-1-hydroxyethyl]-9-(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)-19-hexyl-6-[(1S)-1-hydroxyethyl]-9-(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)-19-hexyl-6-[(1S)-1-hydroxyethyl]-9-(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 CCCCCCC1OC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)C1C.

What is the InChIKey of (6S,9S,12S,15S)-19-hexyl-6-[(1S)-1-hydroxyethyl]-9-(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 AYWUZCRVBGTKOG-KOPIQMBDSA-N. The full InChI is InChI=1S/C31H55N5O9/c1-9-10-11-12-13-23-19(6)31(44)36(8)22(14-17(2)3)28(41)34-25(18(4)5)30(43)33-21(16-37)27(40)35-26(20(7)38)29(42)32-15-24(39)45-23/h17-23,25-26,37-38H,9-16H2,1-8H3,(H,32,42)(H,33,43)(H,34,41)(H,35,40)/t19?,20-,21-,22-,23?,25-,26-/m0/s1.

What are the key properties of (6S,9S,12S,15S)-19-hexyl-6-[(1S)-1-hydroxyethyl]-9-(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)-19-hexyl-6-[(1S)-1-hydroxyethyl]-9-(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 641.81 g/mol, XLogP of -0.01, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,12S,15S)-19-hexyl-6-[(1S)-1-hydroxyethyl]-9-(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 90475794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).