1-[(3,5-dimethyl-1-adamantyl)amino]-3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one

C24H41NO10 — CID 71046685

About 1-[(3,5-dimethyl-1-adamantyl)amino]-3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one

1-[(3,5-dimethyl-1-adamantyl)amino]-3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one (PubChem CID 71046685) has the molecular formula C24H41NO10 and a molecular weight of 503.59 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1-adamantyl)amino]-3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one.

Molecular Properties

• Compound Name: 1-[(3,5-dimethyl-1-adamantyl)amino]-3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
• PubChem CID: 71046685
• Molecular Formula: C24H41NO10
• Molecular Weight: 503.59 g/mol
• Exact Mass: 503.27
• IUPAC Name: 1-[(3,5-dimethyl-1-adamantyl)amino]-3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
• SMILES: CC12CC3CC(C)(C1)CC(NCC(=O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO)(C3)C2
• InChI: InChI=1S/C24H41NO10/c1-22-3-12-4-23(2,9-22)11-24(5-12,10-22)25-6-13(28)16(30)20(14(29)7-26)35-21-19(33)18(32)17(31)15(8-27)34-21/h12,14-21,25-27,29-33H,3-11H2,1-2H3
• InChIKey: OQHRZBHPNRMODU-UHFFFAOYSA-N
• XLogP: -2.21
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	503.59
LogP ≤ 5	-2.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1-adamantyl)amino]-3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one?

The IUPAC name of 1-[(3,5-dimethyl-1-adamantyl)amino]-3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one (CID 71046685) is 1-[(3,5-dimethyl-1-adamantyl)amino]-3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one.

What is the SMILES notation for 1-[(3,5-dimethyl-1-adamantyl)amino]-3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one?

The canonical SMILES for 1-[(3,5-dimethyl-1-adamantyl)amino]-3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one is CC12CC3CC(C)(C1)CC(NCC(=O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO)(C3)C2.

What is the InChIKey of 1-[(3,5-dimethyl-1-adamantyl)amino]-3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one?

The InChIKey is OQHRZBHPNRMODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO10/c1-22-3-12-4-23(2,9-22)11-24(5-12,10-22)25-6-13(28)16(30)20(14(29)7-26)35-21-19(33)18(32)17(31)15(8-27)34-21/h12,14-21,25-27,29-33H,3-11H2,1-2H3.

What are the key properties of 1-[(3,5-dimethyl-1-adamantyl)amino]-3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one?

1-[(3,5-dimethyl-1-adamantyl)amino]-3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one has a molecular weight of 503.59 g/mol, XLogP of -2.21, 10 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,5-dimethyl-1-adamantyl)amino]-3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one is sourced from PubChem (CID 71046685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).