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Oleanonic acid

CAT: 0926-SAA99042-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-SAA99042-01Size:25 mg
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CAS Number
17990-42-0
MDL Number
MFCD09752411
Smiles
C[C@]12CCC (=O) C ([C@@H]1CC[C@@]3 ([C@@H]2CC=C4[C@]3 (CC[C@@]5 ([C@H]4CC (CC5) (C) C) C (=O) O) C) C) (C) C
Molecular Formula
C30H46O3
Molecular Weight
454.68 g/mol
Controlled
No

Chemical Information

Oleanonic Acid

3-Oxo-olean-12-en-28-oic acid has been reported in Uncaria sinensis, Hibiscus taiwanensis, and other organisms with data available.

CAS Number17990-42-0
PubChem CID12313704
IUPAC Name(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-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
Molecular FormulaC30H46O3
Molecular Weight454.7
XLogP7.2
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count33
Formal Charge0
Complexity927
SMILES
C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C
InChI
InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,27-,28+,29+,30-/m0/s1
InChIKey
FMIMFCRXYXVFTA-FUAOEXFOSA-N
Chemical Structure
2D Structure
2D structure of Oleanonic Acid
CAS: 17990-42-0
CID: 12313704
Formula: C30H46O3
MW: 454.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.7
XLogP37.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass454.34469533
Monoisotopic Mass454.34469533
Topological Polar Surface Area54.4 Ų
Heavy Atom Count33
Formal Charge0
Complexity927
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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