[3,4,5-tribenzoyloxy-6-[[6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-2-yl]methyl benzoate

C61H70O12 — CID 72964822

About [3,4,5-tribenzoyloxy-6-[[6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-2-yl]methyl benzoate

[3,4,5-tribenzoyloxy-6-[[6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-2-yl]methyl benzoate (PubChem CID 72964822) has the molecular formula C61H70O12 and a molecular weight of 995.22 g/mol. Its IUPAC name is [3,4,5-tribenzoyloxy-6-[[6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [3,4,5-tribenzoyloxy-6-[[6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-2-yl]methyl benzoate
• PubChem CID: 72964822
• Molecular Formula: C61H70O12
• Molecular Weight: 995.22 g/mol
• Exact Mass: 994.49
• IUPAC Name: [3,4,5-tribenzoyloxy-6-[[6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-2-yl]methyl benzoate
• SMILES: CC(CO)CCC1OC2CC3C4CC=C5CC(OC6OC(COC(=O)c7ccccc7)C(OC(=O)c7ccccc7)C(OC(=O)c7ccccc7)C6OC(=O)c6ccccc6)CCC5(C)C4CCC3(C)C2C1C
• InChI: InChI=1S/C61H70O12/c1-37(35-62)25-28-48-38(2)51-49(69-48)34-47-45-27-26-43-33-44(29-31-60(43,3)46(45)30-32-61(47,51)4)68-59-54(73-58(66)42-23-15-8-16-24-42)53(72-57(65)41-21-13-7-14-22-41)52(71-56(64)40-19-11-6-12-20-40)50(70-59)36-67-55(63)39-17-9-5-10-18-39/h5-24,26,37-38,44-54,59,62H,25,27-36H2,1-4H3
• InChIKey: ORMSJWMJRIXESI-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 153.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.22
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 [3,4,5-tribenzoyloxy-6-[[6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-2-yl]methyl benzoate?

The IUPAC name of [3,4,5-tribenzoyloxy-6-[[6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-2-yl]methyl benzoate (CID 72964822) is [3,4,5-tribenzoyloxy-6-[[6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-2-yl]methyl benzoate.

What is the SMILES notation for [3,4,5-tribenzoyloxy-6-[[6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-2-yl]methyl benzoate?

The canonical SMILES for [3,4,5-tribenzoyloxy-6-[[6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-2-yl]methyl benzoate is CC(CO)CCC1OC2CC3C4CC=C5CC(OC6OC(COC(=O)c7ccccc7)C(OC(=O)c7ccccc7)C(OC(=O)c7ccccc7)C6OC(=O)c6ccccc6)CCC5(C)C4CCC3(C)C2C1C.

What is the InChIKey of [3,4,5-tribenzoyloxy-6-[[6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-2-yl]methyl benzoate?

The InChIKey is ORMSJWMJRIXESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H70O12/c1-37(35-62)25-28-48-38(2)51-49(69-48)34-47-45-27-26-43-33-44(29-31-60(43,3)46(45)30-32-61(47,51)4)68-59-54(73-58(66)42-23-15-8-16-24-42)53(72-57(65)41-21-13-7-14-22-41)52(71-56(64)40-19-11-6-12-20-40)50(70-59)36-67-55(63)39-17-9-5-10-18-39/h5-24,26,37-38,44-54,59,62H,25,27-36H2,1-4H3.

What are the key properties of [3,4,5-tribenzoyloxy-6-[[6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-2-yl]methyl benzoate?

[3,4,5-tribenzoyloxy-6-[[6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-2-yl]methyl benzoate has a molecular weight of 995.22 g/mol, XLogP of 10.63, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-tribenzoyloxy-6-[[6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 72964822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).