2-[[octyl-[2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate

C27H50N2O13 — CID 102274484

About 2-[[octyl-[2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate

2-[[octyl-[2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 102274484) has the molecular formula C27H50N2O13 and a molecular weight of 610.70 g/mol. Its IUPAC name is 2-[[octyl-[2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[[octyl-[2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate
• PubChem CID: 102274484
• Molecular Formula: C27H50N2O13
• Molecular Weight: 610.70 g/mol
• Exact Mass: 610.33
• IUPAC Name: 2-[[octyl-[2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCNC(=O)N(CCCCCCCC)CC(O)C(O)C(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)CO
• InChI: InChI=1S/C27H50N2O13/c1-4-5-6-7-8-9-11-29(27(39)28-10-12-40-25(38)16(2)3)13-17(32)20(34)24(18(33)14-30)42-26-23(37)22(36)21(35)19(15-31)41-26/h17-24,26,30-37H,2,4-15H2,1,3H3,(H,28,39)/t17?,18?,19-,20?,21-,22+,23-,24?,26-/m1/s1
• InChIKey: SGRNFMLVPDLCHR-HFEGHXEBSA-N
• XLogP: -2.26
• TPSA: 238.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.70
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[octyl-[2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[[octyl-[2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate (CID 102274484) is 2-[[octyl-[2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[[octyl-[2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[[octyl-[2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)N(CCCCCCCC)CC(O)C(O)C(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)CO.

What is the InChIKey of 2-[[octyl-[2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate?

The InChIKey is SGRNFMLVPDLCHR-HFEGHXEBSA-N. The full InChI is InChI=1S/C27H50N2O13/c1-4-5-6-7-8-9-11-29(27(39)28-10-12-40-25(38)16(2)3)13-17(32)20(34)24(18(33)14-30)42-26-23(37)22(36)21(35)19(15-31)41-26/h17-24,26,30-37H,2,4-15H2,1,3H3,(H,28,39)/t17?,18?,19-,20?,21-,22+,23-,24?,26-/m1/s1.

What are the key properties of 2-[[octyl-[2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate?

2-[[octyl-[2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 610.70 g/mol, XLogP of -2.26, 20 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[octyl-[2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 102274484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).