2,2,6a,6b,9,9,12a-heptamethyl-10-[4,5,6-trihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C41H66O12 — CID 162846717

About 2,2,6a,6b,9,9,12a-heptamethyl-10-[4,5,6-trihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

2,2,6a,6b,9,9,12a-heptamethyl-10-[4,5,6-trihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 162846717) has the molecular formula C41H66O12 and a molecular weight of 750.97 g/mol. Its IUPAC name is 2,2,6a,6b,9,9,12a-heptamethyl-10-[4,5,6-trihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: 2,2,6a,6b,9,9,12a-heptamethyl-10-[4,5,6-trihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 162846717
• Molecular Formula: C41H66O12
• Molecular Weight: 750.97 g/mol
• Exact Mass: 750.46
• IUPAC Name: 2,2,6a,6b,9,9,12a-heptamethyl-10-[4,5,6-trihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)O)CCC45C)C3(C)C)OC(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C41H66O12/c1-20-26(42)27(43)30(46)33(50-20)52-31-28(44)29(45)32(47)53-34(31)51-25-12-13-38(6)23(37(25,4)5)11-14-40(8)24(38)10-9-21-22-19-36(2,3)15-17-41(22,35(48)49)18-16-39(21,40)7/h9,20,22-34,42-47H,10-19H2,1-8H3,(H,48,49)
• InChIKey: CXFDBCFMPVZJHG-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 195.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.97
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,6a,6b,9,9,12a-heptamethyl-10-[4,5,6-trihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The IUPAC name of 2,2,6a,6b,9,9,12a-heptamethyl-10-[4,5,6-trihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 162846717) is 2,2,6a,6b,9,9,12a-heptamethyl-10-[4,5,6-trihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

What is the SMILES notation for 2,2,6a,6b,9,9,12a-heptamethyl-10-[4,5,6-trihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The canonical SMILES for 2,2,6a,6b,9,9,12a-heptamethyl-10-[4,5,6-trihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)O)CCC45C)C3(C)C)OC(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of 2,2,6a,6b,9,9,12a-heptamethyl-10-[4,5,6-trihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The InChIKey is CXFDBCFMPVZJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H66O12/c1-20-26(42)27(43)30(46)33(50-20)52-31-28(44)29(45)32(47)53-34(31)51-25-12-13-38(6)23(37(25,4)5)11-14-40(8)24(38)10-9-21-22-19-36(2,3)15-17-41(22,35(48)49)18-16-39(21,40)7/h9,20,22-34,42-47H,10-19H2,1-8H3,(H,48,49).

What are the key properties of 2,2,6a,6b,9,9,12a-heptamethyl-10-[4,5,6-trihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

2,2,6a,6b,9,9,12a-heptamethyl-10-[4,5,6-trihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 750.97 g/mol, XLogP of 3.87, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,6a,6b,9,9,12a-heptamethyl-10-[4,5,6-trihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 162846717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).