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2,3,24-Trihydroxyolean-12-en-28-oic acid

CAT: 0926-AGA82116-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-AGA82116-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
150821-16-2
MDL Number
MFCD20260560
Smiles
CC1 (CCC2 (CCC3 (C (=CCC4C3 (CCC5C4 (CC (C (C5 (C) CO) O) O) C) C) C2C1) C) C (=O) O) C
Molecular Formula
C30H48O5
Molecular Weight
488.7 g/mol
Controlled
No

Chemical Information

2,3,24-Trihydroxyolean-12-en-28-oic acid

2,3,24-Trihydroxyolean-12-en-28-oic acid has been reported in Prunella vulgaris, Actinidia chinensis, and Vitex negundo var. cannabifolia with data available.

CAS Number150821-16-2
PubChem CID69570248
IUPAC Name(4aS,6aR,6aS,6bR,8aR,9S,10S,11R,12aR,14bS)-10,11-dihydroxy-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 FormulaC30H48O5
Molecular Weight488.7
XLogP5.8
Topological Polar Surface Area98
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count35
Formal Charge0
Complexity941
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@H]([C@]3(C)CO)O)O)C
InChI
InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22+,23+,26-,27+,28+,29+,30-/m0/s1
InChIKey
RWNHLTKFBKYDOJ-ZDNZHVAWSA-N
Chemical Structure
2D Structure
2D structure of 2,3,24-Trihydroxyolean-12-en-28-oic acid
CAS: 150821-16-2
CID: 69570248
Formula: C30H48O5
MW: 488.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight488.7
XLogP35.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass488.35017463
Monoisotopic Mass488.35017463
Topological Polar Surface Area98 Ų
Heavy Atom Count35
Formal Charge0
Complexity941
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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