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Polygalacic acid

CAT: 0926-OP44169-03Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-OP44169-03Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
22338-71-2
MDL Number
MFCD12911690
Smiles
C[C@@]12CCC3[C@@] ([C@H]1CC=C4[C@]2 (C[C@H] ([C@@]5 ([C@@H]4CC (CC5) (C) C) C (=O) O) O) C) (C[C@@H] ([C@@H] ([C@@]3 (C) CO) O) O) C
Molecular Formula
C30H48O6
Molecular Weight
504.7 g/mol
Controlled
No

Chemical Information

Polygalacic acid

(4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid has been reported in Bellis perennis with data available.

CAS Number22338-71-2
PubChem CID12314427
IUPAC Name(4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular FormulaC30H48O6
Molecular Weight504.7
XLogP5.2
Topological Polar Surface Area118
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count36
Formal Charge0
Complexity974
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O)O)C
InChI
InChI=1S/C30H48O6/c1-25(2)11-12-30(24(35)36)18(13-25)17-7-8-21-26(3)14-19(32)23(34)27(4,16-31)20(26)9-10-28(21,5)29(17,6)15-22(30)33/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20+,21+,22+,23-,26-,27-,28+,29+,30+/m0/s1
InChIKey
KGGGRGBDMBZXKF-PWFIOIGMSA-N
Chemical Structure
2D Structure
2D structure of Polygalacic acid
CAS: 22338-71-2
CID: 12314427
Formula: C30H48O6
MW: 504.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight504.7
XLogP35.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass504.34508925
Monoisotopic Mass504.34508925
Topological Polar Surface Area118 Ų
Heavy Atom Count36
Formal Charge0
Complexity974
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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