3-[3-[4-[4,5-dihydroxy-3-(hydroxymethyl)-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-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

C36H56O12 — CID 123708635

About 3-[3-[4-[4,5-dihydroxy-3-(hydroxymethyl)-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-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-[4-[4,5-dihydroxy-3-(hydroxymethyl)-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-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 123708635) has the molecular formula C36H56O12 and a molecular weight of 680.83 g/mol. Its IUPAC name is 3-[3-[4-[4,5-dihydroxy-3-(hydroxymethyl)-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-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-[4-[4,5-dihydroxy-3-(hydroxymethyl)-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-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: 123708635
• Molecular Formula: C36H56O12
• Molecular Weight: 680.83 g/mol
• Exact Mass: 680.38
• IUPAC Name: 3-[3-[4-[4,5-dihydroxy-3-(hydroxymethyl)-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-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(OC2C(O)C(C)OC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)C3)C2O)C(CO)C(O)C1O
• InChI: InChI=1S/C36H56O12/c1-17-27(39)29(41)22(15-37)32(45-17)48-31-28(40)18(2)46-33(30(31)42)47-21-7-10-34(3)20(14-21)5-6-25-24(34)8-11-35(4)23(9-12-36(25,35)43)19-13-26(38)44-16-19/h13,17-18,20-25,27-33,37,39-43H,5-12,14-16H2,1-4H3
• InChIKey: PIMDOQLPWAINCV-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 184.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.83
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[4,5-dihydroxy-3-(hydroxymethyl)-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-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-[4-[4,5-dihydroxy-3-(hydroxymethyl)-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-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 123708635) is 3-[3-[4-[4,5-dihydroxy-3-(hydroxymethyl)-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-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-[4-[4,5-dihydroxy-3-(hydroxymethyl)-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-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-[4-[4,5-dihydroxy-3-(hydroxymethyl)-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-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(OC2C(O)C(C)OC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)C3)C2O)C(CO)C(O)C1O.

What is the InChIKey of 3-[3-[4-[4,5-dihydroxy-3-(hydroxymethyl)-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-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 PIMDOQLPWAINCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56O12/c1-17-27(39)29(41)22(15-37)32(45-17)48-31-28(40)18(2)46-33(30(31)42)47-21-7-10-34(3)20(14-21)5-6-25-24(34)8-11-35(4)23(9-12-36(25,35)43)19-13-26(38)44-16-19/h13,17-18,20-25,27-33,37,39-43H,5-12,14-16H2,1-4H3.

What are the key properties of 3-[3-[4-[4,5-dihydroxy-3-(hydroxymethyl)-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-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-[4-[4,5-dihydroxy-3-(hydroxymethyl)-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-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 680.83 g/mol, XLogP of 1.56, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[4,5-dihydroxy-3-(hydroxymethyl)-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-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 123708635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).