2-hydroxy-4,6a,6b,11,11,14a,14b-heptamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-4,8a-dicarboxylic acid

C37H58O11 — CID 162951104

About 2-hydroxy-4,6a,6b,11,11,14a,14b-heptamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-4,8a-dicarboxylic acid

2-hydroxy-4,6a,6b,11,11,14a,14b-heptamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-4,8a-dicarboxylic acid (PubChem CID 162951104) has the molecular formula C37H58O11 and a molecular weight of 678.86 g/mol. Its IUPAC name is 2-hydroxy-4,6a,6b,11,11,14a,14b-heptamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-4,8a-dicarboxylic acid.

Molecular Properties

• Compound Name: 2-hydroxy-4,6a,6b,11,11,14a,14b-heptamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-4,8a-dicarboxylic acid
• PubChem CID: 162951104
• Molecular Formula: C37H58O11
• Molecular Weight: 678.86 g/mol
• Exact Mass: 678.40
• IUPAC Name: 2-hydroxy-4,6a,6b,11,11,14a,14b-heptamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-4,8a-dicarboxylic acid
• SMILES: CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4(C)C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C(=O)O)C5CCC34C)C2C1
• InChI: InChI=1S/C37H58O11/c1-31(2)12-14-37(30(45)46)15-13-32(3)19(20(37)16-31)8-10-35(6)33(4)17-21(39)27(36(7,29(43)44)23(33)9-11-34(32,35)5)48-28-26(42)25(41)24(40)22(18-38)47-28/h8,20-28,38-42H,9-18H2,1-7H3,(H,43,44)(H,45,46)
• InChIKey: JYRLJMGCWRCDMT-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 194.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.86
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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-hydroxy-4,6a,6b,11,11,14a,14b-heptamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-4,8a-dicarboxylic acid?

The IUPAC name of 2-hydroxy-4,6a,6b,11,11,14a,14b-heptamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-4,8a-dicarboxylic acid (CID 162951104) is 2-hydroxy-4,6a,6b,11,11,14a,14b-heptamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-4,8a-dicarboxylic acid.

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

The canonical SMILES for 2-hydroxy-4,6a,6b,11,11,14a,14b-heptamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-4,8a-dicarboxylic acid is CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4(C)C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C(=O)O)C5CCC34C)C2C1.

What is the InChIKey of 2-hydroxy-4,6a,6b,11,11,14a,14b-heptamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-4,8a-dicarboxylic acid?

The InChIKey is JYRLJMGCWRCDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58O11/c1-31(2)12-14-37(30(45)46)15-13-32(3)19(20(37)16-31)8-10-35(6)33(4)17-21(39)27(36(7,29(43)44)23(33)9-11-34(32,35)5)48-28-26(42)25(41)24(40)22(18-38)47-28/h8,20-28,38-42H,9-18H2,1-7H3,(H,43,44)(H,45,46).

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

2-hydroxy-4,6a,6b,11,11,14a,14b-heptamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-4,8a-dicarboxylic acid has a molecular weight of 678.86 g/mol, XLogP of 3.48, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-4,6a,6b,11,11,14a,14b-heptamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-4,8a-dicarboxylic acid is sourced from PubChem (CID 162951104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).