10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydro-1H-picene-4a,6a-dicarboxylic acid

C42H64O15 — CID 162850085

About 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydro-1H-picene-4a,6a-dicarboxylic acid

10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydro-1H-picene-4a,6a-dicarboxylic acid (PubChem CID 162850085) has the molecular formula C42H64O15 and a molecular weight of 808.96 g/mol. Its IUPAC name is 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydro-1H-picene-4a,6a-dicarboxylic acid.

Molecular Properties

• Compound Name: 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydro-1H-picene-4a,6a-dicarboxylic acid
• PubChem CID: 162850085
• Molecular Formula: C42H64O15
• Molecular Weight: 808.96 g/mol
• Exact Mass: 808.42
• IUPAC Name: 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydro-1H-picene-4a,6a-dicarboxylic acid
• SMILES: CC1CCC2(C(=O)O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5=CCC43C)C2C1C
• InChI: InChI=1S/C42H64O15/c1-19-9-14-41(36(50)51)15-16-42(37(52)53)21(27(41)20(19)2)7-8-25-39(5)12-11-26(38(3,4)24(39)10-13-40(25,42)6)56-35-33(31(48)29(46)23(18-44)55-35)57-34-32(49)30(47)28(45)22(17-43)54-34/h7,10,19-20,22-23,25-35,43-49H,8-9,11-18H2,1-6H3,(H,50,51)(H,52,53)
• InChIKey: BIFQUVDIKNYGJS-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 253.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.96
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydro-1H-picene-4a,6a-dicarboxylic acid?

The IUPAC name of 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydro-1H-picene-4a,6a-dicarboxylic acid (CID 162850085) is 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydro-1H-picene-4a,6a-dicarboxylic acid.

What is the SMILES notation for 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydro-1H-picene-4a,6a-dicarboxylic acid?

The canonical SMILES for 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydro-1H-picene-4a,6a-dicarboxylic acid is CC1CCC2(C(=O)O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5=CCC43C)C2C1C.

What is the InChIKey of 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydro-1H-picene-4a,6a-dicarboxylic acid?

The InChIKey is BIFQUVDIKNYGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64O15/c1-19-9-14-41(36(50)51)15-16-42(37(52)53)21(27(41)20(19)2)7-8-25-39(5)12-11-26(38(3,4)24(39)10-13-40(25,42)6)56-35-33(31(48)29(46)23(18-44)55-35)57-34-32(49)30(47)28(45)22(17-43)54-34/h7,10,19-20,22-23,25-35,43-49H,8-9,11-18H2,1-6H3,(H,50,51)(H,52,53).

What are the key properties of 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydro-1H-picene-4a,6a-dicarboxylic acid?

10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydro-1H-picene-4a,6a-dicarboxylic acid has a molecular weight of 808.96 g/mol, XLogP of 1.72, 8 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydro-1H-picene-4a,6a-dicarboxylic acid is sourced from PubChem (CID 162850085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).