2-[2-[6-[[17-(3,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-16-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C56H96O28 — CID 162931161

About 2-[2-[6-[[17-(3,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-16-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-[6-[[17-(3,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-16-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162931161) has the molecular formula C56H96O28 and a molecular weight of 1217.36 g/mol. Its IUPAC name is 2-[2-[6-[[17-(3,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-16-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[2-[6-[[17-(3,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-16-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162931161
• Molecular Formula: C56H96O28
• Molecular Weight: 1217.36 g/mol
• Exact Mass: 1216.61
• IUPAC Name: 2-[2-[6-[[17-(3,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-16-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(CO)CCC(O)C(C)C1C(OC2OCC(O)C(O)C2O)CC2C3CCC4CC(OC5OC(CO)C(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)C5O)CCC4(C)C3CCC21C
• InChI: InChI=1S/C56H96O28/c1-21(15-57)5-8-28(62)22(2)35-30(77-50-43(71)36(64)29(63)20-75-50)14-27-25-7-6-23-13-24(9-11-55(23,3)26(25)10-12-56(27,35)4)76-51-46(74)42(70)47(34(19-61)81-51)82-54-49(84-53-45(73)41(69)38(66)32(17-59)79-53)48(39(67)33(18-60)80-54)83-52-44(72)40(68)37(65)31(16-58)78-52/h21-54,57-74H,5-20H2,1-4H3
• InChIKey: CSKYZYLKRBSOIG-UHFFFAOYSA-N
• XLogP: -5.86
• TPSA: 456.44 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.36
LogP ≤ 5	-5.86
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[[17-(3,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-16-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[2-[6-[[17-(3,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-16-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162931161) is 2-[2-[6-[[17-(3,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-16-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[2-[6-[[17-(3,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-16-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[2-[6-[[17-(3,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-16-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(CO)CCC(O)C(C)C1C(OC2OCC(O)C(O)C2O)CC2C3CCC4CC(OC5OC(CO)C(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)C5O)CCC4(C)C3CCC21C.

What is the InChIKey of 2-[2-[6-[[17-(3,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-16-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is CSKYZYLKRBSOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H96O28/c1-21(15-57)5-8-28(62)22(2)35-30(77-50-43(71)36(64)29(63)20-75-50)14-27-25-7-6-23-13-24(9-11-55(23,3)26(25)10-12-56(27,35)4)76-51-46(74)42(70)47(34(19-61)81-51)82-54-49(84-53-45(73)41(69)38(66)32(17-59)79-53)48(39(67)33(18-60)80-54)83-52-44(72)40(68)37(65)31(16-58)78-52/h21-54,57-74H,5-20H2,1-4H3.

What are the key properties of 2-[2-[6-[[17-(3,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-16-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[2-[6-[[17-(3,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-16-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1217.36 g/mol, XLogP of -5.86, 20 rotatable bonds, 18 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-[[17-(3,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-16-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162931161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).