4-[8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromen-2-yl]-2H-furan-5-one

C32H50O14 — CID 56670909

About 4-[8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromen-2-yl]-2H-furan-5-one

4-[8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromen-2-yl]-2H-furan-5-one (PubChem CID 56670909) has the molecular formula C32H50O14 and a molecular weight of 658.74 g/mol. Its IUPAC name is 4-[8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromen-2-yl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 4-[8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromen-2-yl]-2H-furan-5-one
• PubChem CID: 56670909
• Molecular Formula: C32H50O14
• Molecular Weight: 658.74 g/mol
• Exact Mass: 658.32
• IUPAC Name: 4-[8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromen-2-yl]-2H-furan-5-one
• SMILES: CC1OC(OC2C(OC3CCC4(C)C5CC(C6=CCOC6=O)OC(O)C5CCC4C3(C)C)OC(CO)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C32H50O14/c1-13-21(34)23(36)25(38)29(42-13)46-26-24(37)22(35)18(12-33)44-30(26)45-20-7-9-32(4)16-11-17(15-8-10-41-27(15)39)43-28(40)14(16)5-6-19(32)31(20,2)3/h8,13-14,16-26,28-30,33-38,40H,5-7,9-12H2,1-4H3
• InChIKey: RPQCAISSRKTLEA-UHFFFAOYSA-N
• XLogP: -0.92
• TPSA: 214.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.74
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromen-2-yl]-2H-furan-5-one?

The IUPAC name of 4-[8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromen-2-yl]-2H-furan-5-one (CID 56670909) is 4-[8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromen-2-yl]-2H-furan-5-one.

What is the SMILES notation for 4-[8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromen-2-yl]-2H-furan-5-one?

The canonical SMILES for 4-[8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromen-2-yl]-2H-furan-5-one is CC1OC(OC2C(OC3CCC4(C)C5CC(C6=CCOC6=O)OC(O)C5CCC4C3(C)C)OC(CO)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of 4-[8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromen-2-yl]-2H-furan-5-one?

The InChIKey is RPQCAISSRKTLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O14/c1-13-21(34)23(36)25(38)29(42-13)46-26-24(37)22(35)18(12-33)44-30(26)45-20-7-9-32(4)16-11-17(15-8-10-41-27(15)39)43-28(40)14(16)5-6-19(32)31(20,2)3/h8,13-14,16-26,28-30,33-38,40H,5-7,9-12H2,1-4H3.

What are the key properties of 4-[8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromen-2-yl]-2H-furan-5-one?

4-[8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromen-2-yl]-2H-furan-5-one has a molecular weight of 658.74 g/mol, XLogP of -0.92, 6 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromen-2-yl]-2H-furan-5-one is sourced from PubChem (CID 56670909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).