1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,11,12,13-dodecahydropicene-4a-carboxylic acid

C30H44O3 — CID 14707579

IUPAC1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,11,12,13-dodecahydropicene-4a-carboxylic acid
SMILESCC1=C2C3=CCC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CCC1C
InChIInChI=1S/C30H44O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18,21-22H,9-17H2,1-7H3,(H,32,33)
InChIKeySHLWEZVZPAYIHX-UHFFFAOYSA-N
MW452.68 g/mol
LogP7.36
Rot. Bonds1

About 1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,11,12,13-dodecahydropicene-4a-carboxylic acid

1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,11,12,13-dodecahydropicene-4a-carboxylic acid (PubChem CID 14707579) has the molecular formula C30H44O3 and a molecular weight of 452.68 g/mol. Its IUPAC name is 1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,11,12,13-dodecahydropicene-4a-carboxylic acid.

Molecular Properties

Compound Name1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,11,12,13-dodecahydropicene-4a-carboxylic acid
PubChem CID14707579
Molecular FormulaC30H44O3
Molecular Weight452.68 g/mol
Exact Mass452.33
IUPAC Name1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,11,12,13-dodecahydropicene-4a-carboxylic acid
SMILESCC1=C2C3=CCC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CCC1C
InChIInChI=1S/C30H44O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18,21-22H,9-17H2,1-7H3,(H,32,33)
InChIKeySHLWEZVZPAYIHX-UHFFFAOYSA-N
XLogP7.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,11,12,13-dodecahydropicene-4a-carboxylic acid with MolForge

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Related Compounds

(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylic acid
CID 86334789
(2R,4aS,6aR,6aS,6bR,8aR,10R,11S,12aR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylic acid
CID 175569197
(2R,4aS,6aR,6aS,6bR,8aS,9R,12aS)-10,11-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,9,10,11,12,13-tetradecahydropicene-4a-carboxylic acid
CID 21155555
(2R,4aS,6aR,6aS,6bR,8aR,12aR)-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylic acid
CID 101426023
(1R,2S,4aR,6aS,6aR,6bS,8aS,12aS,14bR)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 154828496
(2S,4aS,6aS,6bR,12aR)-2,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 163676868
(1R,2R,4S,4aR,6aS,6bR,12aR,14bS)-4-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 10434881
(4aR,5R,6aR,6aS,6bR,8aR,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 12991811
(4R)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid
CID 71066047
(2R,4aS,6aR,6aS,6bR,8aR,10S,12aR)-10-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylic acid
CID 122204263
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aS,6aR,6aS,6bR,8aR,9S,10S,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylate
CID 162887739
(4aS,6aS,6bR,8aS,12aS,14aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
CID 154827960

Frequently Asked Questions

What is the IUPAC name of 1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,11,12,13-dodecahydropicene-4a-carboxylic acid?
The IUPAC name of 1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,11,12,13-dodecahydropicene-4a-carboxylic acid (CID 14707579) is 1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,11,12,13-dodecahydropicene-4a-carboxylic acid.
What is the SMILES notation for 1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,11,12,13-dodecahydropicene-4a-carboxylic acid?
The canonical SMILES for 1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,11,12,13-dodecahydropicene-4a-carboxylic acid is CC1=C2C3=CCC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CCC1C.
What is the InChIKey of 1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,11,12,13-dodecahydropicene-4a-carboxylic acid?
The InChIKey is SHLWEZVZPAYIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18,21-22H,9-17H2,1-7H3,(H,32,33).
What are the key properties of 1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,11,12,13-dodecahydropicene-4a-carboxylic acid?
1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,11,12,13-dodecahydropicene-4a-carboxylic acid has a molecular weight of 452.68 g/mol, XLogP of 7.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,11,12,13-dodecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 14707579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).