1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid

C29H46O2 — CID 142335762

IUPAC1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid
SMILESCC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCCC(C)C5CCC43C)C2C1C
InChIInChI=1S/C29H46O2/c1-18-11-15-29(25(30)31)17-16-27(5)22(24(29)20(18)3)9-10-23-26(4)13-7-8-19(2)21(26)12-14-28(23,27)6/h9,18-21,23-24H,7-8,10-17H2,1-6H3,(H,30,31)
InChIKeyUNMRADIIDDQIPZ-UHFFFAOYSA-N
MW426.69 g/mol
LogP7.73
Rot. Bonds1

About 1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid

1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid (PubChem CID 142335762) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is 1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid.

Molecular Properties

Compound Name1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid
PubChem CID142335762
Molecular FormulaC29H46O2
Molecular Weight426.69 g/mol
Exact Mass426.35
IUPAC Name1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid
SMILESCC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCCC(C)C5CCC43C)C2C1C
InChIInChI=1S/C29H46O2/c1-18-11-15-29(25(30)31)17-16-27(5)22(24(29)20(18)3)9-10-23-26(4)13-7-8-19(2)21(26)12-14-28(23,27)6/h9,18-21,23-24H,7-8,10-17H2,1-6H3,(H,30,31)
InChIKeyUNMRADIIDDQIPZ-UHFFFAOYSA-N
XLogP7.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid with MolForge

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Related Compounds

(1S,2R,4aS,6aS,6bR,12aS,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 144917804
(1S,4aS,6aS,9R,10R)-10-hydroxy-1,6a,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;methanol
CID 142319365
(1S,2R,4aS,6aS,6bR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 5316084
(1S,2R,4aR,6aR,6aR,6bS,8aS,10R,11R,12aR,14bR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 125032747
(4aR,6aS,6aS,6bS,8aR,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 162948466
(1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 145154304
(1R,2R,4aR,6aS,6aS,6bS,8aR,10R,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 6604209
(1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 97041978
(1S,2S,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 102286727
(1R,2R,4aR,6aR,6aS,6bR,8aR,10R,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 162948470
(1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 24721200
(1S,2R,4aS,6aS,6aS,6bR,8aS,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 95224682

Frequently Asked Questions

What is the IUPAC name of 1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid?
The IUPAC name of 1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid (CID 142335762) is 1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid.
What is the SMILES notation for 1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid?
The canonical SMILES for 1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid is CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCCC(C)C5CCC43C)C2C1C.
What is the InChIKey of 1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid?
The InChIKey is UNMRADIIDDQIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O2/c1-18-11-15-29(25(30)31)17-16-27(5)22(24(29)20(18)3)9-10-23-26(4)13-7-8-19(2)21(26)12-14-28(23,27)6/h9,18-21,23-24H,7-8,10-17H2,1-6H3,(H,30,31).
What are the key properties of 1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid?
1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid has a molecular weight of 426.69 g/mol, XLogP of 7.73, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 142335762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).