[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-hydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosane-18-carboxylate

C37H58O11 — CID 72666243

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-hydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosane-18-carboxylate

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-hydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosane-18-carboxylate (PubChem CID 72666243) has the molecular formula C37H58O11 and a molecular weight of 678.86 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-hydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosane-18-carboxylate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-hydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosane-18-carboxylate
• PubChem CID: 72666243
• Molecular Formula: C37H58O11
• Molecular Weight: 678.86 g/mol
• Exact Mass: 678.40
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-hydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosane-18-carboxylate
• SMILES: C=C(C)C1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(CC(O)C4C5(C)C(CC(=O)OC)OC(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C37H58O11/c1-18(2)19-9-12-37(32(44)47-31-29(43)28(42)27(41)22(17-38)46-31)14-13-34(5)20(26(19)37)15-21(39)30-35(34,6)11-10-23-33(3,4)48-24(36(23,30)7)16-25(40)45-8/h19-24,26-31,38-39,41-43H,1,9-17H2,2-8H3
• InChIKey: IXRYSFZKSCQFAA-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 172.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.86
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-hydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosane-18-carboxylate?

The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-hydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosane-18-carboxylate (CID 72666243) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-hydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosane-18-carboxylate.

What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-hydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosane-18-carboxylate?

The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-hydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosane-18-carboxylate is C=C(C)C1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(CC(O)C4C5(C)C(CC(=O)OC)OC(C)(C)C5CCC43C)C12.

What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-hydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosane-18-carboxylate?

The InChIKey is IXRYSFZKSCQFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58O11/c1-18(2)19-9-12-37(32(44)47-31-29(43)28(42)27(41)22(17-38)46-31)14-13-34(5)20(26(19)37)15-21(39)30-35(34,6)11-10-23-33(3,4)48-24(36(23,30)7)16-25(40)45-8/h19-24,26-31,38-39,41-43H,1,9-17H2,2-8H3.

What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-hydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosane-18-carboxylate?

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-hydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosane-18-carboxylate has a molecular weight of 678.86 g/mol, XLogP of 2.88, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-hydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosane-18-carboxylate is sourced from PubChem (CID 72666243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).