2-[[2-hydroxy-3a,6,6,9a-tetramethyl-3-[2-methyl-5-(2,5,6-trihydroxy-6-methylheptan-2-yl)oxolan-2-yl]-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C36H64O11 — CID 162880860

About 2-[[2-hydroxy-3a,6,6,9a-tetramethyl-3-[2-methyl-5-(2,5,6-trihydroxy-6-methylheptan-2-yl)oxolan-2-yl]-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[[2-hydroxy-3a,6,6,9a-tetramethyl-3-[2-methyl-5-(2,5,6-trihydroxy-6-methylheptan-2-yl)oxolan-2-yl]-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162880860) has the molecular formula C36H64O11 and a molecular weight of 672.90 g/mol. Its IUPAC name is 2-[[2-hydroxy-3a,6,6,9a-tetramethyl-3-[2-methyl-5-(2,5,6-trihydroxy-6-methylheptan-2-yl)oxolan-2-yl]-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[2-hydroxy-3a,6,6,9a-tetramethyl-3-[2-methyl-5-(2,5,6-trihydroxy-6-methylheptan-2-yl)oxolan-2-yl]-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162880860
• Molecular Formula: C36H64O11
• Molecular Weight: 672.90 g/mol
• Exact Mass: 672.44
• IUPAC Name: 2-[[2-hydroxy-3a,6,6,9a-tetramethyl-3-[2-methyl-5-(2,5,6-trihydroxy-6-methylheptan-2-yl)oxolan-2-yl]-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(C)(O)C(O)CCC(C)(O)C1CCC(C)(C2C(O)CC3C2(C)CCC2C(C)(C)C(OC4OC(CO)C(O)C(O)C4O)CCC23C)O1
• InChI: InChI=1S/C36H64O11/c1-31(2)21-9-13-34(6)22(33(21,5)14-11-24(31)46-30-28(42)27(41)26(40)20(18-37)45-30)17-19(38)29(34)36(8)16-12-25(47-36)35(7,44)15-10-23(39)32(3,4)43/h19-30,37-44H,9-18H2,1-8H3
• InChIKey: JGBAZWUZJBIUPK-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 189.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.90
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-3a,6,6,9a-tetramethyl-3-[2-methyl-5-(2,5,6-trihydroxy-6-methylheptan-2-yl)oxolan-2-yl]-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[[2-hydroxy-3a,6,6,9a-tetramethyl-3-[2-methyl-5-(2,5,6-trihydroxy-6-methylheptan-2-yl)oxolan-2-yl]-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162880860) is 2-[[2-hydroxy-3a,6,6,9a-tetramethyl-3-[2-methyl-5-(2,5,6-trihydroxy-6-methylheptan-2-yl)oxolan-2-yl]-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[[2-hydroxy-3a,6,6,9a-tetramethyl-3-[2-methyl-5-(2,5,6-trihydroxy-6-methylheptan-2-yl)oxolan-2-yl]-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[[2-hydroxy-3a,6,6,9a-tetramethyl-3-[2-methyl-5-(2,5,6-trihydroxy-6-methylheptan-2-yl)oxolan-2-yl]-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)(O)C(O)CCC(C)(O)C1CCC(C)(C2C(O)CC3C2(C)CCC2C(C)(C)C(OC4OC(CO)C(O)C(O)C4O)CCC23C)O1.

What is the InChIKey of 2-[[2-hydroxy-3a,6,6,9a-tetramethyl-3-[2-methyl-5-(2,5,6-trihydroxy-6-methylheptan-2-yl)oxolan-2-yl]-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is JGBAZWUZJBIUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64O11/c1-31(2)21-9-13-34(6)22(33(21,5)14-11-24(31)46-30-28(42)27(41)26(40)20(18-37)45-30)17-19(38)29(34)36(8)16-12-25(47-36)35(7,44)15-10-23(39)32(3,4)43/h19-30,37-44H,9-18H2,1-8H3.

What are the key properties of 2-[[2-hydroxy-3a,6,6,9a-tetramethyl-3-[2-methyl-5-(2,5,6-trihydroxy-6-methylheptan-2-yl)oxolan-2-yl]-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[[2-hydroxy-3a,6,6,9a-tetramethyl-3-[2-methyl-5-(2,5,6-trihydroxy-6-methylheptan-2-yl)oxolan-2-yl]-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 672.90 g/mol, XLogP of 2.01, 9 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-hydroxy-3a,6,6,9a-tetramethyl-3-[2-methyl-5-(2,5,6-trihydroxy-6-methylheptan-2-yl)oxolan-2-yl]-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162880860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).