3-[14-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

C42H64O18 — CID 163035891

About 3-[14-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

3-[14-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 163035891) has the molecular formula C42H64O18 and a molecular weight of 856.96 g/mol. Its IUPAC name is 3-[14-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 3-[14-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• PubChem CID: 163035891
• Molecular Formula: C42H64O18
• Molecular Weight: 856.96 g/mol
• Exact Mass: 856.41
• IUPAC Name: 3-[14-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES: COC1C(O)C(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)=CCC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C42H64O18/c1-18-35(60-38-33(50)31(48)29(46)26(59-38)17-55-37-32(49)30(47)28(45)25(15-43)58-37)36(53-4)34(51)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h9,13,18,20-21,23-26,28-39,43,45-52H,5-8,10-12,14-17H2,1-4H3
• InChIKey: JEENCSFTAMLFOH-UHFFFAOYSA-N
• XLogP: -1.32
• TPSA: 272.98 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.96
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[14-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The IUPAC name of 3-[14-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 163035891) is 3-[14-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

What is the SMILES notation for 3-[14-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The canonical SMILES for 3-[14-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is COC1C(O)C(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)=CCC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of 3-[14-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The InChIKey is JEENCSFTAMLFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64O18/c1-18-35(60-38-33(50)31(48)29(46)26(59-38)17-55-37-32(49)30(47)28(45)25(15-43)58-37)36(53-4)34(51)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h9,13,18,20-21,23-26,28-39,43,45-52H,5-8,10-12,14-17H2,1-4H3.

What are the key properties of 3-[14-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

3-[14-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 856.96 g/mol, XLogP of -1.32, 10 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[14-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 163035891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).