3-[7-[4-[4-[4,5-dihydroxy-3-(hydroxymethyl)-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-15-tetracyclo[12.3.1.02,11.05,10]octadecanyl]-2H-furan-5-one

C43H68O16 — CID 123229982

About 3-[7-[4-[4-[4,5-dihydroxy-3-(hydroxymethyl)-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-15-tetracyclo[12.3.1.02,11.05,10]octadecanyl]-2H-furan-5-one

3-[7-[4-[4-[4,5-dihydroxy-3-(hydroxymethyl)-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-15-tetracyclo[12.3.1.02,11.05,10]octadecanyl]-2H-furan-5-one (PubChem CID 123229982) has the molecular formula C43H68O16 and a molecular weight of 841.00 g/mol. Its IUPAC name is 3-[7-[4-[4-[4,5-dihydroxy-3-(hydroxymethyl)-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-15-tetracyclo[12.3.1.02,11.05,10]octadecanyl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 3-[7-[4-[4-[4,5-dihydroxy-3-(hydroxymethyl)-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-15-tetracyclo[12.3.1.02,11.05,10]octadecanyl]-2H-furan-5-one
• PubChem CID: 123229982
• Molecular Formula: C43H68O16
• Molecular Weight: 841.00 g/mol
• Exact Mass: 840.45
• IUPAC Name: 3-[7-[4-[4-[4,5-dihydroxy-3-(hydroxymethyl)-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-15-tetracyclo[12.3.1.02,11.05,10]octadecanyl]-2H-furan-5-one
• SMILES: CC1OC(OC2C(O)C(C)OC(OC3C(O)C(C)OC(OC4CCC5(C)C(CCC6C7CCC(C8=CC(=O)OC8)C(C)(CCC65)C7O)C4)C3O)C2O)C(CO)C(O)C1O
• InChI: InChI=1S/C43H68O16/c1-18-30(46)33(49)26(16-44)39(54-18)58-36-31(47)20(3)56-41(35(36)51)59-37-32(48)19(2)55-40(34(37)50)57-23-10-12-42(4)22(15-23)6-7-24-25-8-9-27(21-14-29(45)53-17-21)43(5,38(25)52)13-11-28(24)42/h14,18-20,22-28,30-41,44,46-52H,6-13,15-17H2,1-5H3
• InChIKey: RPEPNCUKWHKFIR-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 243.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.00
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-[4-[4,5-dihydroxy-3-(hydroxymethyl)-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-15-tetracyclo[12.3.1.02,11.05,10]octadecanyl]-2H-furan-5-one?

The IUPAC name of 3-[7-[4-[4-[4,5-dihydroxy-3-(hydroxymethyl)-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-15-tetracyclo[12.3.1.02,11.05,10]octadecanyl]-2H-furan-5-one (CID 123229982) is 3-[7-[4-[4-[4,5-dihydroxy-3-(hydroxymethyl)-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-15-tetracyclo[12.3.1.02,11.05,10]octadecanyl]-2H-furan-5-one.

What is the SMILES notation for 3-[7-[4-[4-[4,5-dihydroxy-3-(hydroxymethyl)-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-15-tetracyclo[12.3.1.02,11.05,10]octadecanyl]-2H-furan-5-one?

The canonical SMILES for 3-[7-[4-[4-[4,5-dihydroxy-3-(hydroxymethyl)-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-15-tetracyclo[12.3.1.02,11.05,10]octadecanyl]-2H-furan-5-one is CC1OC(OC2C(O)C(C)OC(OC3C(O)C(C)OC(OC4CCC5(C)C(CCC6C7CCC(C8=CC(=O)OC8)C(C)(CCC65)C7O)C4)C3O)C2O)C(CO)C(O)C1O.

What is the InChIKey of 3-[7-[4-[4-[4,5-dihydroxy-3-(hydroxymethyl)-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-15-tetracyclo[12.3.1.02,11.05,10]octadecanyl]-2H-furan-5-one?

The InChIKey is RPEPNCUKWHKFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H68O16/c1-18-30(46)33(49)26(16-44)39(54-18)58-36-31(47)20(3)56-41(35(36)51)59-37-32(48)19(2)55-40(34(37)50)57-23-10-12-42(4)22(15-23)6-7-24-25-8-9-27(21-14-29(45)53-17-21)43(5,38(25)52)13-11-28(24)42/h14,18-20,22-28,30-41,44,46-52H,6-13,15-17H2,1-5H3.

What are the key properties of 3-[7-[4-[4-[4,5-dihydroxy-3-(hydroxymethyl)-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-15-tetracyclo[12.3.1.02,11.05,10]octadecanyl]-2H-furan-5-one?

3-[7-[4-[4-[4,5-dihydroxy-3-(hydroxymethyl)-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-15-tetracyclo[12.3.1.02,11.05,10]octadecanyl]-2H-furan-5-one has a molecular weight of 841.00 g/mol, XLogP of 0.65, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[4-[4,5-dihydroxy-3-(hydroxymethyl)-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-15-tetracyclo[12.3.1.02,11.05,10]octadecanyl]-2H-furan-5-one is sourced from PubChem (CID 123229982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).