(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

C29H44O4 — CID 21155555

IUPAC(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
SMILESCC1=C2C3=CC[C@@H]4[C@@]5(C)CC(O)C(O)[C@H](C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C
InChIInChI=1S/C29H44O4/c1-16-9-12-29(25(32)33)14-13-27(5)20(23(29)17(16)2)7-8-22-26(4)15-21(30)24(31)18(3)19(26)10-11-28(22,27)6/h7,16,18-19,21-22,24,30-31H,8-15H2,1-6H3,(H,32,33)/t16-,18-,19+,21?,22-,24?,26+,27-,28-,29+/m1/s1
InChIKeyWLYRQWGKOGSNCG-LKYDIPAXSA-N
MW456.67 g/mol
LogP5.73
Rot. Bonds1

About (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

(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 (PubChem CID 21155555) has the molecular formula C29H44O4 and a molecular weight of 456.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID21155555
Molecular FormulaC29H44O4
Molecular Weight456.67 g/mol
Exact Mass456.32
IUPAC Name(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
SMILESCC1=C2C3=CC[C@@H]4[C@@]5(C)CC(O)C(O)[C@H](C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C
InChIInChI=1S/C29H44O4/c1-16-9-12-29(25(32)33)14-13-27(5)20(23(29)17(16)2)7-8-22-26(4)15-21(30)24(31)18(3)19(26)10-11-28(22,27)6/h7,16,18-19,21-22,24,30-31H,8-15H2,1-6H3,(H,32,33)/t16-,18-,19+,21?,22-,24?,26+,27-,28-,29+/m1/s1
InChIKeyWLYRQWGKOGSNCG-LKYDIPAXSA-N
XLogP5.73
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
(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
[(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
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aS,6aR,6aS,6bR,8aR,10S,11R,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-carboxylate
CID 44557351
(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,10S,12aR)-10-[(2S,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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-carboxylate
CID 10534141
1-[(4aS,6aS,8aS,10S)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone
CID 158071137
5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 75029008
dimethyl (2R,3R,4R,4aS,6aR,6bS,8aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicene-4,8a-dicarboxylate
CID 162927339
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C2C3=CC[C@@H]4[C@@]5(C)CC(O)C(O)[C@H](C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C.
What is the InChIKey of (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?
The InChIKey is WLYRQWGKOGSNCG-LKYDIPAXSA-N. The full InChI is InChI=1S/C29H44O4/c1-16-9-12-29(25(32)33)14-13-27(5)20(23(29)17(16)2)7-8-22-26(4)15-21(30)24(31)18(3)19(26)10-11-28(22,27)6/h7,16,18-19,21-22,24,30-31H,8-15H2,1-6H3,(H,32,33)/t16-,18-,19+,21?,22-,24?,26+,27-,28-,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 456.67 g/mol, XLogP of 5.73, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 21155555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).