[3-[1-(1-acetyloxy-4-hydroxy-2,3-dimethyl-7-oxabicyclo[4.2.0]octan-3-yl)-1-oxopropan-2-yl]-1-hydroxy-5-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate

C45H59NO13 — CID 20614437

About [3-[1-(1-acetyloxy-4-hydroxy-2,3-dimethyl-7-oxabicyclo[4.2.0]octan-3-yl)-1-oxopropan-2-yl]-1-hydroxy-5-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate

[3-[1-(1-acetyloxy-4-hydroxy-2,3-dimethyl-7-oxabicyclo[4.2.0]octan-3-yl)-1-oxopropan-2-yl]-1-hydroxy-5-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate (PubChem CID 20614437) has the molecular formula C45H59NO13 and a molecular weight of 821.96 g/mol. Its IUPAC name is [3-[1-(1-acetyloxy-4-hydroxy-2,3-dimethyl-7-oxabicyclo[4.2.0]octan-3-yl)-1-oxopropan-2-yl]-1-hydroxy-5-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate.

Molecular Properties

• Compound Name: [3-[1-(1-acetyloxy-4-hydroxy-2,3-dimethyl-7-oxabicyclo[4.2.0]octan-3-yl)-1-oxopropan-2-yl]-1-hydroxy-5-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate
• PubChem CID: 20614437
• Molecular Formula: C45H59NO13
• Molecular Weight: 821.96 g/mol
• Exact Mass: 821.40
• IUPAC Name: [3-[1-(1-acetyloxy-4-hydroxy-2,3-dimethyl-7-oxabicyclo[4.2.0]octan-3-yl)-1-oxopropan-2-yl]-1-hydroxy-5-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate
• SMILES: CC(=O)OC12COC1CC(O)C(C)(C(=O)C(C)C1=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c3ccccc3)CC(O)(COC(=O)c3ccccc3)C1(C)C)C2C
• InChI: InChI=1S/C45H59NO13/c1-25-31(57-39(52)36(49)35(29-17-13-11-14-18-29)46-40(53)59-41(5,6)7)22-44(54,23-56-38(51)30-19-15-12-16-20-30)42(8,9)34(25)26(2)37(50)43(10)27(3)45(58-28(4)47)24-55-33(45)21-32(43)48/h11-20,26-27,31-33,35-36,48-49,54H,21-24H2,1-10H3,(H,46,53)
• InChIKey: LPQNKLQVCMDFFG-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 204.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.96
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[1-(1-acetyloxy-4-hydroxy-2,3-dimethyl-7-oxabicyclo[4.2.0]octan-3-yl)-1-oxopropan-2-yl]-1-hydroxy-5-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate?

The IUPAC name of [3-[1-(1-acetyloxy-4-hydroxy-2,3-dimethyl-7-oxabicyclo[4.2.0]octan-3-yl)-1-oxopropan-2-yl]-1-hydroxy-5-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate (CID 20614437) is [3-[1-(1-acetyloxy-4-hydroxy-2,3-dimethyl-7-oxabicyclo[4.2.0]octan-3-yl)-1-oxopropan-2-yl]-1-hydroxy-5-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate.

What is the SMILES notation for [3-[1-(1-acetyloxy-4-hydroxy-2,3-dimethyl-7-oxabicyclo[4.2.0]octan-3-yl)-1-oxopropan-2-yl]-1-hydroxy-5-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate?

The canonical SMILES for [3-[1-(1-acetyloxy-4-hydroxy-2,3-dimethyl-7-oxabicyclo[4.2.0]octan-3-yl)-1-oxopropan-2-yl]-1-hydroxy-5-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate is CC(=O)OC12COC1CC(O)C(C)(C(=O)C(C)C1=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c3ccccc3)CC(O)(COC(=O)c3ccccc3)C1(C)C)C2C.

What is the InChIKey of [3-[1-(1-acetyloxy-4-hydroxy-2,3-dimethyl-7-oxabicyclo[4.2.0]octan-3-yl)-1-oxopropan-2-yl]-1-hydroxy-5-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate?

The InChIKey is LPQNKLQVCMDFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59NO13/c1-25-31(57-39(52)36(49)35(29-17-13-11-14-18-29)46-40(53)59-41(5,6)7)22-44(54,23-56-38(51)30-19-15-12-16-20-30)42(8,9)34(25)26(2)37(50)43(10)27(3)45(58-28(4)47)24-55-33(45)21-32(43)48/h11-20,26-27,31-33,35-36,48-49,54H,21-24H2,1-10H3,(H,46,53).

What are the key properties of [3-[1-(1-acetyloxy-4-hydroxy-2,3-dimethyl-7-oxabicyclo[4.2.0]octan-3-yl)-1-oxopropan-2-yl]-1-hydroxy-5-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate?

[3-[1-(1-acetyloxy-4-hydroxy-2,3-dimethyl-7-oxabicyclo[4.2.0]octan-3-yl)-1-oxopropan-2-yl]-1-hydroxy-5-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate has a molecular weight of 821.96 g/mol, XLogP of 5.17, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-(1-acetyloxy-4-hydroxy-2,3-dimethyl-7-oxabicyclo[4.2.0]octan-3-yl)-1-oxopropan-2-yl]-1-hydroxy-5-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate is sourced from PubChem (CID 20614437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).