1,10-dihydroxy-9-(hydroxymethyl)-1,2,6,6b,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-2H-picene-4a-carboxylic acid

C30H48O5 — CID 10005735

About 1,10-dihydroxy-9-(hydroxymethyl)-1,2,6,6b,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-2H-picene-4a-carboxylic acid

1,10-dihydroxy-9-(hydroxymethyl)-1,2,6,6b,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-2H-picene-4a-carboxylic acid (PubChem CID 10005735) has the molecular formula C30H48O5 and a molecular weight of 488.71 g/mol. Its IUPAC name is 1,10-dihydroxy-9-(hydroxymethyl)-1,2,6,6b,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-2H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: 1,10-dihydroxy-9-(hydroxymethyl)-1,2,6,6b,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-2H-picene-4a-carboxylic acid
• PubChem CID: 10005735
• Molecular Formula: C30H48O5
• Molecular Weight: 488.71 g/mol
• Exact Mass: 488.35
• IUPAC Name: 1,10-dihydroxy-9-(hydroxymethyl)-1,2,6,6b,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-2H-picene-4a-carboxylic acid
• SMILES: CC1CC2(C(=O)O)CCC(C)C(C)(O)C2C2=CCC3C(C)(CCC4C(C)(CO)C(O)CCC43C)C21
• InChI: InChI=1S/C30H48O5/c1-17-15-30(25(33)34)14-9-18(2)29(6,35)24(30)19-7-8-20-26(3)13-11-22(32)28(5,16-31)21(26)10-12-27(20,4)23(17)19/h7,17-18,20-24,31-32,35H,8-16H2,1-6H3,(H,33,34)
• InChIKey: LIFJCMLZFKOKBA-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 97.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.71
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1,10-dihydroxy-9-(hydroxymethyl)-1,2,6,6b,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-2H-picene-4a-carboxylic acid (CID 10005735) is 1,10-dihydroxy-9-(hydroxymethyl)-1,2,6,6b,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-2H-picene-4a-carboxylic acid.

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

The canonical SMILES for 1,10-dihydroxy-9-(hydroxymethyl)-1,2,6,6b,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-2H-picene-4a-carboxylic acid is CC1CC2(C(=O)O)CCC(C)C(C)(O)C2C2=CCC3C(C)(CCC4C(C)(CO)C(O)CCC43C)C21.

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

The InChIKey is LIFJCMLZFKOKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O5/c1-17-15-30(25(33)34)14-9-18(2)29(6,35)24(30)19-7-8-20-26(3)13-11-22(32)28(5,16-31)21(26)10-12-27(20,4)23(17)19/h7,17-18,20-24,31-32,35H,8-16H2,1-6H3,(H,33,34).

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

1,10-dihydroxy-9-(hydroxymethyl)-1,2,6,6b,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-2H-picene-4a-carboxylic acid has a molecular weight of 488.71 g/mol, XLogP of 5.03, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,10-dihydroxy-9-(hydroxymethyl)-1,2,6,6b,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-2H-picene-4a-carboxylic acid is sourced from PubChem (CID 10005735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).