10-hydroxy-6a-[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

C40H56O6 — CID 75051749

About 10-hydroxy-6a-[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

10-hydroxy-6a-[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (PubChem CID 75051749) has the molecular formula C40H56O6 and a molecular weight of 632.88 g/mol. Its IUPAC name is 10-hydroxy-6a-[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]-1,2,6b,9,9,12a-hexamethyl-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-6a-[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 75051749
• Molecular Formula: C40H56O6
• Molecular Weight: 632.88 g/mol
• Exact Mass: 632.41
• IUPAC Name: 10-hydroxy-6a-[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• SMILES: COc1cc(C=CC(=O)CC23CCC4(C(=O)O)CCC(C)C(C)C4C2=CCC2C4(C)CCC(O)C(C)(C)C4CCC23C)ccc1O
• InChI: InChI=1S/C40H56O6/c1-24-14-19-39(35(44)45)20-21-40(23-27(41)10-8-26-9-12-29(42)30(22-26)46-7)28(34(39)25(24)2)11-13-32-37(5)17-16-33(43)36(3,4)31(37)15-18-38(32,40)6/h8-12,22,24-25,31-34,42-43H,13-21,23H2,1-7H3,(H,44,45)
• InChIKey: CEDIUSJLGQLBRO-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.88
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-6a-[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]-1,2,6b,9,9,12a-hexamethyl-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-6a-[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (CID 75051749) is 10-hydroxy-6a-[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]-1,2,6b,9,9,12a-hexamethyl-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-6a-[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]-1,2,6b,9,9,12a-hexamethyl-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-6a-[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is COc1cc(C=CC(=O)CC23CCC4(C(=O)O)CCC(C)C(C)C4C2=CCC2C4(C)CCC(O)C(C)(C)C4CCC23C)ccc1O.

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

The InChIKey is CEDIUSJLGQLBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56O6/c1-24-14-19-39(35(44)45)20-21-40(23-27(41)10-8-26-9-12-29(42)30(22-26)46-7)28(34(39)25(24)2)11-13-32-37(5)17-16-33(43)36(3,4)31(37)15-18-38(32,40)6/h8-12,22,24-25,31-34,42-43H,13-21,23H2,1-7H3,(H,44,45).

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

10-hydroxy-6a-[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]-1,2,6b,9,9,12a-hexamethyl-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 632.88 g/mol, XLogP of 8.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-hydroxy-6a-[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]-1,2,6b,9,9,12a-hexamethyl-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 75051749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).