10-hydroxy-1,2,6b,9,9,12a-hexamethyl-6a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

C36H56O10 — CID 163019638

About 10-hydroxy-1,2,6b,9,9,12a-hexamethyl-6a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

10-hydroxy-1,2,6b,9,9,12a-hexamethyl-6a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (PubChem CID 163019638) has the molecular formula C36H56O10 and a molecular weight of 648.83 g/mol. Its IUPAC name is 10-hydroxy-1,2,6b,9,9,12a-hexamethyl-6a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: 10-hydroxy-1,2,6b,9,9,12a-hexamethyl-6a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 163019638
• Molecular Formula: C36H56O10
• Molecular Weight: 648.83 g/mol
• Exact Mass: 648.39
• IUPAC Name: 10-hydroxy-1,2,6b,9,9,12a-hexamethyl-6a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• SMILES: CC1CCC2(C(=O)O)CCC3(C(=O)OC4OC(CO)C(O)C(O)C4O)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C
• InChI: InChI=1S/C36H56O10/c1-18-9-14-35(30(42)43)15-16-36(31(44)46-29-28(41)27(40)26(39)21(17-37)45-29)20(25(35)19(18)2)7-8-23-33(5)12-11-24(38)32(3,4)22(33)10-13-34(23,36)6/h7,18-19,21-29,37-41H,8-17H2,1-6H3,(H,42,43)
• InChIKey: AXUIMUKZDQBKRQ-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 173.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.83
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-1,2,6b,9,9,12a-hexamethyl-6a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

The IUPAC name of 10-hydroxy-1,2,6b,9,9,12a-hexamethyl-6a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (CID 163019638) is 10-hydroxy-1,2,6b,9,9,12a-hexamethyl-6a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

What is the SMILES notation for 10-hydroxy-1,2,6b,9,9,12a-hexamethyl-6a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

The canonical SMILES for 10-hydroxy-1,2,6b,9,9,12a-hexamethyl-6a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is CC1CCC2(C(=O)O)CCC3(C(=O)OC4OC(CO)C(O)C(O)C4O)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C.

What is the InChIKey of 10-hydroxy-1,2,6b,9,9,12a-hexamethyl-6a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

The InChIKey is AXUIMUKZDQBKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56O10/c1-18-9-14-35(30(42)43)15-16-36(31(44)46-29-28(41)27(40)26(39)21(17-37)45-29)20(25(35)19(18)2)7-8-23-33(5)12-11-24(38)32(3,4)22(33)10-13-34(23,36)6/h7,18-19,21-29,37-41H,8-17H2,1-6H3,(H,42,43).

What are the key properties of 10-hydroxy-1,2,6b,9,9,12a-hexamethyl-6a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

10-hydroxy-1,2,6b,9,9,12a-hexamethyl-6a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 648.83 g/mol, XLogP of 3.41, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-hydroxy-1,2,6b,9,9,12a-hexamethyl-6a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 163019638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).