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

C26H36O5 — CID 143311565

IUPAC12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid
SMILESCC1C(=O)CCC2(CO)C1CCC1(C)C3CCC4(C(=O)O)CCCCC4C3=CC(=O)C12
InChIInChI=1S/C26H36O5/c1-15-17-6-10-24(2)18-7-11-25(23(30)31)9-4-3-5-19(25)16(18)13-21(29)22(24)26(17,14-27)12-8-20(15)28/h13,15,17-19,22,27H,3-12,14H2,1-2H3,(H,30,31)
InChIKeyALMXCNADKMJCBS-UHFFFAOYSA-N
MW428.57 g/mol
LogP4.18
Rot. Bonds2

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

12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid (PubChem CID 143311565) has the molecular formula C26H36O5 and a molecular weight of 428.57 g/mol. Its IUPAC name is 12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

Compound Name12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid
PubChem CID143311565
Molecular FormulaC26H36O5
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Name12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid
SMILESCC1C(=O)CCC2(CO)C1CCC1(C)C3CCC4(C(=O)O)CCCCC4C3=CC(=O)C12
InChIInChI=1S/C26H36O5/c1-15-17-6-10-24(2)18-7-11-25(23(30)31)9-4-3-5-19(25)16(18)13-21(29)22(24)26(17,14-27)12-8-20(15)28/h13,15,17-19,22,27H,3-12,14H2,1-2H3,(H,30,31)
InChIKeyALMXCNADKMJCBS-UHFFFAOYSA-N
XLogP4.18
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid?
The IUPAC name of 12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid (CID 143311565) is 12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid.
What is the SMILES notation for 12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid?
The canonical SMILES for 12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid is CC1C(=O)CCC2(CO)C1CCC1(C)C3CCC4(C(=O)O)CCCCC4C3=CC(=O)C12.
What is the InChIKey of 12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid?
The InChIKey is ALMXCNADKMJCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O5/c1-15-17-6-10-24(2)18-7-11-25(23(30)31)9-4-3-5-19(25)16(18)13-21(29)22(24)26(17,14-27)12-8-20(15)28/h13,15,17-19,22,27H,3-12,14H2,1-2H3,(H,30,31).
What are the key properties of 12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid?
12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 428.57 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 143311565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).