3-[3-hydroxy-6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one

C30H44O8 — CID 162973979

About 3-[3-hydroxy-6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one

3-[3-hydroxy-6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one (PubChem CID 162973979) has the molecular formula C30H44O8 and a molecular weight of 532.67 g/mol. Its IUPAC name is 3-[3-hydroxy-6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 3-[3-hydroxy-6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one
• PubChem CID: 162973979
• Molecular Formula: C30H44O8
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.30
• IUPAC Name: 3-[3-hydroxy-6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one
• SMILES: COC1CC(OC2CCC3(C)C(C2)C(O)CC24CCC(C5=CC(=O)OC5)C(C)(CCC23)C4=O)OC(C)C1O
• InChI: InChI=1S/C30H44O8/c1-16-26(33)22(35-4)13-25(37-16)38-18-5-8-28(2)20(12-18)21(31)14-30-10-6-19(17-11-24(32)36-15-17)29(3,27(30)34)9-7-23(28)30/h11,16,18-23,25-26,31,33H,5-10,12-15H2,1-4H3
• InChIKey: QPZMHMQJFSIUJO-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one?

The IUPAC name of 3-[3-hydroxy-6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one (CID 162973979) is 3-[3-hydroxy-6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one.

What is the SMILES notation for 3-[3-hydroxy-6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one?

The canonical SMILES for 3-[3-hydroxy-6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one is COC1CC(OC2CCC3(C)C(C2)C(O)CC24CCC(C5=CC(=O)OC5)C(C)(CCC23)C4=O)OC(C)C1O.

What is the InChIKey of 3-[3-hydroxy-6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one?

The InChIKey is QPZMHMQJFSIUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O8/c1-16-26(33)22(35-4)13-25(37-16)38-18-5-8-28(2)20(12-18)21(31)14-30-10-6-19(17-11-24(32)36-15-17)29(3,27(30)34)9-7-23(28)30/h11,16,18-23,25-26,31,33H,5-10,12-15H2,1-4H3.

What are the key properties of 3-[3-hydroxy-6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one?

3-[3-hydroxy-6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one has a molecular weight of 532.67 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-hydroxy-6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one is sourced from PubChem (CID 162973979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).