tert-butyl N-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl)oxy-3-hydroxy-5-methylcyclohexyl]carbamate

C31H56N2O14 — CID 91586319

About tert-butyl N-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl)oxy-3-hydroxy-5-methylcyclohexyl]carbamate

tert-butyl N-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl)oxy-3-hydroxy-5-methylcyclohexyl]carbamate (PubChem CID 91586319) has the molecular formula C31H56N2O14 and a molecular weight of 680.79 g/mol. Its IUPAC name is tert-butyl N-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl)oxy-3-hydroxy-5-methylcyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl)oxy-3-hydroxy-5-methylcyclohexyl]carbamate
• PubChem CID: 91586319
• Molecular Formula: C31H56N2O14
• Molecular Weight: 680.79 g/mol
• Exact Mass: 680.37
• IUPAC Name: tert-butyl N-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl)oxy-3-hydroxy-5-methylcyclohexyl]carbamate
• SMILES: CCC1OC(OC2C(NC(=O)OC(C)(C)C)CC(C)C(OC3OC(CO)C(O)C(NC(=O)OC(C)(C)C)C3O)C2O)C(C)C(O)C1O
• InChI: InChI=1S/C31H56N2O14/c1-10-16-21(37)19(35)14(3)26(42-16)45-25-15(32-28(40)46-30(4,5)6)11-13(2)24(23(25)39)44-27-22(38)18(20(36)17(12-34)43-27)33-29(41)47-31(7,8)9/h13-27,34-39H,10-12H2,1-9H3,(H,32,40)(H,33,41)
• InChIKey: JEEYUKCCXNPJFU-UHFFFAOYSA-N
• XLogP: -0.12
• TPSA: 234.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.79
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl)oxy-3-hydroxy-5-methylcyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl)oxy-3-hydroxy-5-methylcyclohexyl]carbamate (CID 91586319) is tert-butyl N-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl)oxy-3-hydroxy-5-methylcyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl)oxy-3-hydroxy-5-methylcyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl)oxy-3-hydroxy-5-methylcyclohexyl]carbamate is CCC1OC(OC2C(NC(=O)OC(C)(C)C)CC(C)C(OC3OC(CO)C(O)C(NC(=O)OC(C)(C)C)C3O)C2O)C(C)C(O)C1O.

What is the InChIKey of tert-butyl N-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl)oxy-3-hydroxy-5-methylcyclohexyl]carbamate?

The InChIKey is JEEYUKCCXNPJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56N2O14/c1-10-16-21(37)19(35)14(3)26(42-16)45-25-15(32-28(40)46-30(4,5)6)11-13(2)24(23(25)39)44-27-22(38)18(20(36)17(12-34)43-27)33-29(41)47-31(7,8)9/h13-27,34-39H,10-12H2,1-9H3,(H,32,40)(H,33,41).

What are the key properties of tert-butyl N-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl)oxy-3-hydroxy-5-methylcyclohexyl]carbamate?

tert-butyl N-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl)oxy-3-hydroxy-5-methylcyclohexyl]carbamate has a molecular weight of 680.79 g/mol, XLogP of -0.12, 8 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl)oxy-3-hydroxy-5-methylcyclohexyl]carbamate is sourced from PubChem (CID 91586319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).