6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hexanamide;methane;methanol;2-methylpropane

C31H64N2O9 — CID 167539481

About 6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hexanamide;methane;methanol;2-methylpropane

6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hexanamide;methane;methanol;2-methylpropane (PubChem CID 167539481) has the molecular formula C31H64N2O9 and a molecular weight of 608.86 g/mol. Its IUPAC name is 6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hexanamide;methane;methanol;2-methylpropane.

Molecular Properties

• Compound Name: 6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hexanamide;methane;methanol;2-methylpropane
• PubChem CID: 167539481
• Molecular Formula: C31H64N2O9
• Molecular Weight: 608.86 g/mol
• Exact Mass: 608.46
• IUPAC Name: 6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hexanamide;methane;methanol;2-methylpropane
• SMILES: C.CC(C)C.CO.COC[C@@H]1CCCN1C(=O)CCCCCNC(=O)CCCCCOC1OC(CO)[C@H](O)[C@H](O)[C@@H]1C
• InChI: InChI=1S/C25H46N2O8.C4H10.CH4O.CH4/c1-18-23(31)24(32)20(16-28)35-25(18)34-15-8-4-5-11-21(29)26-13-7-3-6-12-22(30)27-14-9-10-19(27)17-33-2;1-4(2)3;1-2;/h18-20,23-25,28,31-32H,3-17H2,1-2H3,(H,26,29);4H,1-3H3;2H,1H3;1H4/t18-,19-,20?,23+,24-,25?;;;/m0.../s1
• InChIKey: AZFMXSZZVWAIFV-FIKKYRNOSA-N
• XLogP: 2.86
• TPSA: 158.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.86
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	5
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 6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hexanamide;methane;methanol;2-methylpropane?

The IUPAC name of 6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hexanamide;methane;methanol;2-methylpropane (CID 167539481) is 6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hexanamide;methane;methanol;2-methylpropane.

What is the SMILES notation for 6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hexanamide;methane;methanol;2-methylpropane?

The canonical SMILES for 6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hexanamide;methane;methanol;2-methylpropane is C.CC(C)C.CO.COC[C@@H]1CCCN1C(=O)CCCCCNC(=O)CCCCCOC1OC(CO)[C@H](O)[C@H](O)[C@@H]1C.

What is the InChIKey of 6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hexanamide;methane;methanol;2-methylpropane?

The InChIKey is AZFMXSZZVWAIFV-FIKKYRNOSA-N. The full InChI is InChI=1S/C25H46N2O8.C4H10.CH4O.CH4/c1-18-23(31)24(32)20(16-28)35-25(18)34-15-8-4-5-11-21(29)26-13-7-3-6-12-22(30)27-14-9-10-19(27)17-33-2;1-4(2)3;1-2;/h18-20,23-25,28,31-32H,3-17H2,1-2H3,(H,26,29);4H,1-3H3;2H,1H3;1H4/t18-,19-,20?,23+,24-,25?;;;/m0.../s1.

What are the key properties of 6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hexanamide;methane;methanol;2-methylpropane?

6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hexanamide;methane;methanol;2-methylpropane has a molecular weight of 608.86 g/mol, XLogP of 2.86, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hexanamide;methane;methanol;2-methylpropane is sourced from PubChem (CID 167539481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).