[2-[5-(2-aminoethylcarbamoyl)-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate

C38H60N2O13 — CID 59757300

About [2-[5-(2-aminoethylcarbamoyl)-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate

[2-[5-(2-aminoethylcarbamoyl)-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate (PubChem CID 59757300) has the molecular formula C38H60N2O13 and a molecular weight of 752.90 g/mol. Its IUPAC name is [2-[5-(2-aminoethylcarbamoyl)-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [2-[5-(2-aminoethylcarbamoyl)-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
• PubChem CID: 59757300
• Molecular Formula: C38H60N2O13
• Molecular Weight: 752.90 g/mol
• Exact Mass: 752.41
• IUPAC Name: [2-[5-(2-aminoethylcarbamoyl)-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
• SMILES: CC1CC(C(=O)NCCN)CC(OC2OC(CO)C(O)C(O[C@H](C)CC3CCCCC3)C2OC(=O)c2ccccc2)C1OC1OC(C)C(O)C(O)C1O
• InChI: InChI=1S/C38H60N2O13/c1-20-16-25(35(46)40-15-14-39)18-26(32(20)53-37-31(45)30(44)28(42)22(3)49-37)50-38-34(52-36(47)24-12-8-5-9-13-24)33(29(43)27(19-41)51-38)48-21(2)17-23-10-6-4-7-11-23/h5,8-9,12-13,20-23,25-34,37-38,41-45H,4,6-7,10-11,14-19,39H2,1-3H3,(H,40,46)/t20?,21-,22?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,37?,38?/m1/s1
• InChIKey: CAPPBXFVWUJPDM-ZHJMICHTSA-N
• XLogP: 0.75
• TPSA: 228.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.90
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [2-[5-(2-aminoethylcarbamoyl)-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate?

The IUPAC name of [2-[5-(2-aminoethylcarbamoyl)-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate (CID 59757300) is [2-[5-(2-aminoethylcarbamoyl)-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate.

What is the SMILES notation for [2-[5-(2-aminoethylcarbamoyl)-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate?

The canonical SMILES for [2-[5-(2-aminoethylcarbamoyl)-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate is CC1CC(C(=O)NCCN)CC(OC2OC(CO)C(O)C(O[C@H](C)CC3CCCCC3)C2OC(=O)c2ccccc2)C1OC1OC(C)C(O)C(O)C1O.

What is the InChIKey of [2-[5-(2-aminoethylcarbamoyl)-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate?

The InChIKey is CAPPBXFVWUJPDM-ZHJMICHTSA-N. The full InChI is InChI=1S/C38H60N2O13/c1-20-16-25(35(46)40-15-14-39)18-26(32(20)53-37-31(45)30(44)28(42)22(3)49-37)50-38-34(52-36(47)24-12-8-5-9-13-24)33(29(43)27(19-41)51-38)48-21(2)17-23-10-6-4-7-11-23/h5,8-9,12-13,20-23,25-34,37-38,41-45H,4,6-7,10-11,14-19,39H2,1-3H3,(H,40,46)/t20?,21-,22?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,37?,38?/m1/s1.

What are the key properties of [2-[5-(2-aminoethylcarbamoyl)-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate?

[2-[5-(2-aminoethylcarbamoyl)-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate has a molecular weight of 752.90 g/mol, XLogP of 0.75, 14 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-(2-aminoethylcarbamoyl)-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 59757300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).