3-[3-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-7,14,15,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

C40H62O18 — CID 163041932

About 3-[3-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-7,14,15,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

3-[3-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-7,14,15,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 163041932) has the molecular formula C40H62O18 and a molecular weight of 830.92 g/mol. Its IUPAC name is 3-[3-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-7,14,15,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 3-[3-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-7,14,15,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• PubChem CID: 163041932
• Molecular Formula: C40H62O18
• Molecular Weight: 830.92 g/mol
• Exact Mass: 830.39
• IUPAC Name: 3-[3-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-7,14,15,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES: CC1OC(OC2COC(OC3C(O)CC(OC4CCC5(C)C(C4)CC(O)C4C5CCC5(C)C(C6=CC(=O)OC6)C(O)C(O)C45O)OC3C)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C40H62O18/c1-15-28(44)31(47)33(49)37(55-15)57-23-14-53-36(32(48)29(23)45)58-34-16(2)54-25(12-22(34)42)56-19-5-7-38(3)18(10-19)11-21(41)27-20(38)6-8-39(4)26(17-9-24(43)52-13-17)30(46)35(50)40(27,39)51/h9,15-16,18-23,25-37,41-42,44-51H,5-8,10-14H2,1-4H3
• InChIKey: QZIQGKGBJXWEFK-UHFFFAOYSA-N
• XLogP: -2.29
• TPSA: 283.98 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.92
LogP ≤ 5	-2.29
H-Bond Donors ≤ 5	10
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-[3-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-7,14,15,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The IUPAC name of 3-[3-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-7,14,15,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 163041932) is 3-[3-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-7,14,15,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

What is the SMILES notation for 3-[3-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-7,14,15,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The canonical SMILES for 3-[3-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-7,14,15,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is CC1OC(OC2COC(OC3C(O)CC(OC4CCC5(C)C(C4)CC(O)C4C5CCC5(C)C(C6=CC(=O)OC6)C(O)C(O)C45O)OC3C)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of 3-[3-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-7,14,15,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The InChIKey is QZIQGKGBJXWEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62O18/c1-15-28(44)31(47)33(49)37(55-15)57-23-14-53-36(32(48)29(23)45)58-34-16(2)54-25(12-22(34)42)56-19-5-7-38(3)18(10-19)11-21(41)27-20(38)6-8-39(4)26(17-9-24(43)52-13-17)30(46)35(50)40(27,39)51/h9,15-16,18-23,25-37,41-42,44-51H,5-8,10-14H2,1-4H3.

What are the key properties of 3-[3-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-7,14,15,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

3-[3-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-7,14,15,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 830.92 g/mol, XLogP of -2.29, 7 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-7,14,15,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 163041932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).