2-[3-benzoyloxy-2-[2-[(3,4-dimethoxyphenyl)carbamoyl]-5-hydroxy-6-(9-methoxy-9-oxononoxy)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

C52H75NO22 — CID 21029280

About 2-[3-benzoyloxy-2-[2-[(3,4-dimethoxyphenyl)carbamoyl]-5-hydroxy-6-(9-methoxy-9-oxononoxy)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

2-[3-benzoyloxy-2-[2-[(3,4-dimethoxyphenyl)carbamoyl]-5-hydroxy-6-(9-methoxy-9-oxononoxy)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 21029280) has the molecular formula C52H75NO22 and a molecular weight of 1066.16 g/mol. Its IUPAC name is 2-[3-benzoyloxy-2-[2-[(3,4-dimethoxyphenyl)carbamoyl]-5-hydroxy-6-(9-methoxy-9-oxononoxy)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-benzoyloxy-2-[2-[(3,4-dimethoxyphenyl)carbamoyl]-5-hydroxy-6-(9-methoxy-9-oxononoxy)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• PubChem CID: 21029280
• Molecular Formula: C52H75NO22
• Molecular Weight: 1066.16 g/mol
• Exact Mass: 1065.48
• IUPAC Name: 2-[3-benzoyloxy-2-[2-[(3,4-dimethoxyphenyl)carbamoyl]-5-hydroxy-6-(9-methoxy-9-oxononoxy)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• SMILES: COC(=O)CCCCCCCCOC1OC(C(=O)Nc2ccc(OC)c(OC)c2)C(OC2OC(C)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(OC(CC3CCCCC3)C(=O)O)C2OC(=O)c2ccccc2)C1O
• InChI: InChI=1S/C52H75NO22/c1-28-37(56)39(58)40(59)51(69-28)74-44-43(41(60)50(68-24-16-8-6-5-7-15-21-36(55)67-4)75-45(44)47(61)53-31-22-23-32(65-2)33(26-31)66-3)73-52-46(72-49(64)30-19-13-10-14-20-30)42(38(57)35(27-54)71-52)70-34(48(62)63)25-29-17-11-9-12-18-29/h10,13-14,19-20,22-23,26,28-29,34-35,37-46,50-52,54,56-60H,5-9,11-12,15-18,21,24-25,27H2,1-4H3,(H,53,61)(H,62,63)
• InChIKey: FQWFRVTYWPGYCK-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 323.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.16
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzoyloxy-2-[2-[(3,4-dimethoxyphenyl)carbamoyl]-5-hydroxy-6-(9-methoxy-9-oxononoxy)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The IUPAC name of 2-[3-benzoyloxy-2-[2-[(3,4-dimethoxyphenyl)carbamoyl]-5-hydroxy-6-(9-methoxy-9-oxononoxy)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 21029280) is 2-[3-benzoyloxy-2-[2-[(3,4-dimethoxyphenyl)carbamoyl]-5-hydroxy-6-(9-methoxy-9-oxononoxy)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

What is the SMILES notation for 2-[3-benzoyloxy-2-[2-[(3,4-dimethoxyphenyl)carbamoyl]-5-hydroxy-6-(9-methoxy-9-oxononoxy)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The canonical SMILES for 2-[3-benzoyloxy-2-[2-[(3,4-dimethoxyphenyl)carbamoyl]-5-hydroxy-6-(9-methoxy-9-oxononoxy)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is COC(=O)CCCCCCCCOC1OC(C(=O)Nc2ccc(OC)c(OC)c2)C(OC2OC(C)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(OC(CC3CCCCC3)C(=O)O)C2OC(=O)c2ccccc2)C1O.

What is the InChIKey of 2-[3-benzoyloxy-2-[2-[(3,4-dimethoxyphenyl)carbamoyl]-5-hydroxy-6-(9-methoxy-9-oxononoxy)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The InChIKey is FQWFRVTYWPGYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H75NO22/c1-28-37(56)39(58)40(59)51(69-28)74-44-43(41(60)50(68-24-16-8-6-5-7-15-21-36(55)67-4)75-45(44)47(61)53-31-22-23-32(65-2)33(26-31)66-3)73-52-46(72-49(64)30-19-13-10-14-20-30)42(38(57)35(27-54)71-52)70-34(48(62)63)25-29-17-11-9-12-18-29/h10,13-14,19-20,22-23,26,28-29,34-35,37-46,50-52,54,56-60H,5-9,11-12,15-18,21,24-25,27H2,1-4H3,(H,53,61)(H,62,63).

What are the key properties of 2-[3-benzoyloxy-2-[2-[(3,4-dimethoxyphenyl)carbamoyl]-5-hydroxy-6-(9-methoxy-9-oxononoxy)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

2-[3-benzoyloxy-2-[2-[(3,4-dimethoxyphenyl)carbamoyl]-5-hydroxy-6-(9-methoxy-9-oxononoxy)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 1066.16 g/mol, XLogP of 2.36, 26 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-benzoyloxy-2-[2-[(3,4-dimethoxyphenyl)carbamoyl]-5-hydroxy-6-(9-methoxy-9-oxononoxy)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 21029280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).