7,9,13,18-tetramethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-19-(3,4,5-trihydroxyoxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-one

C39H62O13 — CID 162940699

About 7,9,13,18-tetramethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-19-(3,4,5-trihydroxyoxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-one

7,9,13,18-tetramethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-19-(3,4,5-trihydroxyoxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-one (PubChem CID 162940699) has the molecular formula C39H62O13 and a molecular weight of 738.91 g/mol. Its IUPAC name is 7,9,13,18-tetramethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-19-(3,4,5-trihydroxyoxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-one.

Molecular Properties

• Compound Name: 7,9,13,18-tetramethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-19-(3,4,5-trihydroxyoxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-one
• PubChem CID: 162940699
• Molecular Formula: C39H62O13
• Molecular Weight: 738.91 g/mol
• Exact Mass: 738.42
• IUPAC Name: 7,9,13,18-tetramethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-19-(3,4,5-trihydroxyoxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-one
• SMILES: CC1=C(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC(OC5OCC(O)C(O)C5O)C5(C)CC(=O)CCC5(C)C4CCC3(C)C12
• InChI: InChI=1S/C39H62O13/c1-18(16-48-35-34(47)32(45)31(44)27(15-40)51-35)6-7-25-19(2)29-26(50-25)13-23-21-12-28(52-36-33(46)30(43)24(42)17-49-36)39(5)14-20(41)8-11-38(39,4)22(21)9-10-37(23,29)3/h18,21-24,26-36,40,42-47H,6-17H2,1-5H3
• InChIKey: CTHNZWSNNDXUCR-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 204.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.91
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,9,13,18-tetramethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-19-(3,4,5-trihydroxyoxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-one?

The IUPAC name of 7,9,13,18-tetramethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-19-(3,4,5-trihydroxyoxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-one (CID 162940699) is 7,9,13,18-tetramethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-19-(3,4,5-trihydroxyoxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-one.

What is the SMILES notation for 7,9,13,18-tetramethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-19-(3,4,5-trihydroxyoxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-one?

The canonical SMILES for 7,9,13,18-tetramethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-19-(3,4,5-trihydroxyoxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-one is CC1=C(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC(OC5OCC(O)C(O)C5O)C5(C)CC(=O)CCC5(C)C4CCC3(C)C12.

What is the InChIKey of 7,9,13,18-tetramethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-19-(3,4,5-trihydroxyoxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-one?

The InChIKey is CTHNZWSNNDXUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H62O13/c1-18(16-48-35-34(47)32(45)31(44)27(15-40)51-35)6-7-25-19(2)29-26(50-25)13-23-21-12-28(52-36-33(46)30(43)24(42)17-49-36)39(5)14-20(41)8-11-38(39,4)22(21)9-10-37(23,29)3/h18,21-24,26-36,40,42-47H,6-17H2,1-5H3.

What are the key properties of 7,9,13,18-tetramethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-19-(3,4,5-trihydroxyoxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-one?

7,9,13,18-tetramethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-19-(3,4,5-trihydroxyoxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-one has a molecular weight of 738.91 g/mol, XLogP of 1.55, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7,9,13,18-tetramethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-19-(3,4,5-trihydroxyoxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-one is sourced from PubChem (CID 162940699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).