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

C30H46O5 — CID 163053219

IUPAC3,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
SMILESCC1(C)CC2=C3C=CC4C5(C)CC(O)C(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O
InChIInChI=1S/C30H46O5/c1-25(2)14-18-17-8-9-21-27(5)15-19(31)23(33)26(3,4)20(27)10-11-29(21,7)28(17,6)12-13-30(18,24(34)35)16-22(25)32/h8-9,19-23,31-33H,10-16H2,1-7H3,(H,34,35)
InChIKeyVGQRDSCYTDKQLU-UHFFFAOYSA-N
MW486.69 g/mol
LogP5.10
Rot. Bonds1

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

3,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid (PubChem CID 163053219) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is 3,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid.

Molecular Properties

Compound Name3,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
PubChem CID163053219
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Name3,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
SMILESCC1(C)CC2=C3C=CC4C5(C)CC(O)C(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O
InChIInChI=1S/C30H46O5/c1-25(2)14-18-17-8-9-21-27(5)15-19(31)23(33)26(3,4)20(27)10-11-29(21,7)28(17,6)12-13-30(18,24(34)35)16-22(25)32/h8-9,19-23,31-33H,10-16H2,1-7H3,(H,34,35)
InChIKeyVGQRDSCYTDKQLU-UHFFFAOYSA-N
XLogP5.10
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4aR,6aR,6aS,6bR,8aR,10R,12aS)-3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
CID 162902901
(3R,4aR,6aR,6aS,6bR,8aR,10S,12aS)-3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
CID 162902903
(1R,4aR,6aR,6aS,6bR,8aS,10R,11R,12aS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
CID 162977584
(4aR,6aR,6aS,6bR,8aR,10R,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo-4,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picene-4a-carboxylic acid
CID 3081568
(4aS,6aR,6aS,6bR,8aR,9S,10R,12aS)-9-formyl-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
CID 53493448
4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-3,5,10-triol
CID 162923441
(4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
CID 162908667
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydro-1H-picene-4a-carboxylate
CID 75068913
(4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
CID 71573689
methyl 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate
CID 131751692
2-[[(2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid
CID 10008540
[(3S,4aR,6aR,6bS,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl] acetate
CID 14137653

Frequently Asked Questions

What is the IUPAC name of 3,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid?
The IUPAC name of 3,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid (CID 163053219) is 3,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid.
What is the SMILES notation for 3,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid?
The canonical SMILES for 3,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid is CC1(C)CC2=C3C=CC4C5(C)CC(O)C(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O.
What is the InChIKey of 3,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid?
The InChIKey is VGQRDSCYTDKQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O5/c1-25(2)14-18-17-8-9-21-27(5)15-19(31)23(33)26(3,4)20(27)10-11-29(21,7)28(17,6)12-13-30(18,24(34)35)16-22(25)32/h8-9,19-23,31-33H,10-16H2,1-7H3,(H,34,35).
What are the key properties of 3,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid?
3,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid has a molecular weight of 486.69 g/mol, XLogP of 5.10, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 163053219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).