4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydro-5H-picene-2,3-diol;formic acid

C28H40O4 — CID 145435939

About 4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydro-5H-picene-2,3-diol;formic acid

4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydro-5H-picene-2,3-diol;formic acid (PubChem CID 145435939) has the molecular formula C28H40O4 and a molecular weight of 440.62 g/mol. Its IUPAC name is 4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydro-5H-picene-2,3-diol;formic acid.

Molecular Properties

• Compound Name: 4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydro-5H-picene-2,3-diol;formic acid
• PubChem CID: 145435939
• Molecular Formula: C28H40O4
• Molecular Weight: 440.62 g/mol
• Exact Mass: 440.29
• IUPAC Name: 4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydro-5H-picene-2,3-diol;formic acid
• SMILES: Cc1c(O)c(O)cc2c1CC=C1C2(C)CCC2C3CC(C)CCC3(C)CCC12C.O=CO
• InChI: InChI=1S/C27H38O2.CH2O2/c1-16-8-10-25(3)12-13-27(5)19(21(25)14-16)9-11-26(4)20-15-22(28)24(29)17(2)18(20)6-7-23(26)27;2-1-3/h7,15-16,19,21,28-29H,6,8-14H2,1-5H3;1H,(H,2,3)
• InChIKey: APQHGAALXYPUNK-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.62
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydro-5H-picene-2,3-diol;formic acid?

The IUPAC name of 4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydro-5H-picene-2,3-diol;formic acid (CID 145435939) is 4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydro-5H-picene-2,3-diol;formic acid.

What is the SMILES notation for 4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydro-5H-picene-2,3-diol;formic acid?

The canonical SMILES for 4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydro-5H-picene-2,3-diol;formic acid is Cc1c(O)c(O)cc2c1CC=C1C2(C)CCC2C3CC(C)CCC3(C)CCC12C.O=CO.

What is the InChIKey of 4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydro-5H-picene-2,3-diol;formic acid?

The InChIKey is APQHGAALXYPUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O2.CH2O2/c1-16-8-10-25(3)12-13-27(5)19(21(25)14-16)9-11-26(4)20-15-22(28)24(29)17(2)18(20)6-7-23(26)27;2-1-3/h7,15-16,19,21,28-29H,6,8-14H2,1-5H3;1H,(H,2,3).

What are the key properties of 4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydro-5H-picene-2,3-diol;formic acid?

4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydro-5H-picene-2,3-diol;formic acid has a molecular weight of 440.62 g/mol, XLogP of 6.50, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydro-5H-picene-2,3-diol;formic acid is sourced from PubChem (CID 145435939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).