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Oleanic acid(CAS No. 508-02-1)

Oleanic acid C30H48O3 (cas 508-02-1) Molecular Structure

508-02-1 Structure

Identification and Related Records

【Name】
Oleanic acid
【Iupac name】
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,
12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,
14b-tetradecahydropicene-4a-carboxylic acid
【CAS Registry number】
508-02-1
【Synonyms】
3-beta-Hydroxyolean-12-en-28-oic acid
Olean-12-en-28-oic acid, 3-beta-hydroxy- (8CI)
(4aS,5S,6aS,6bR,8R,8aR,10S,12aR,12bR,14bS)-10-Hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-2H-picene-4a-carboxylic acid
Giganteumgenin C
Olean-12-en-28-oic acid,3-hydroxy-,(3a)-
Olean-12-en-28-oic acid, 3-hydroxy-, (3.beta.)-
Virgaureagenin B
Caryophyllin
Astrantiagenin C
【EINECS(EC#)】
208-081-6
【Molecular Formula】
C30H48O3 (Products with the same molecular formula)
【Molecular Weight】
456.71
【Inchi】
InChI=1/C30H48O3/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/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
【Canonical SMILES】
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)O)C
【Isomers smiles】
C[C@]12CC[C@@H](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)O
【MOL File】
508-02-1.mol

Chemical and Physical Properties

【Appearance】
light yellow
【Density】
1.1 g/cm3
【Melting Point】
>300℃
【Boiling Point】
553.5 °C at 760 mmHg
【Refractive Index】
1.557
【Flash Point】
302.6 °C
【Solubilities】
Insoluble
【Color/Form】
light yellow
【Stability】
Stable at normal temperatures and pressures.
【Storage temp】
2-8°C
【Computed Properties】
Molecular Weight:456.70032 [g/mol]
Molecular Formula:C30H48O3
XLogP3-AA:7.5
H-Bond Donor:2
H-Bond Acceptor:3
Rotatable Bond Count:1
Exact Mass:456.360345
MonoIsotopic Mass:456.360345
Topological Polar Surface Area:57.5
Heavy Atom Count:33
Formal Charge:0
Complexity:885
Isotope Atom Count:0
Defined Atom Stereocenter Count:8
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Hydrophobe Count:2
Feature 3D Ring Count:5
Effective Rotor Count:3.6
Conformer Sampling RMSD:0.8
CID Conformer Count:2

Safety and Handling

【Hazard Codes】
Xi:Irritant
【Risk Statements】
R36/37/38
【Safety Statements 】
S26;S36
【Safety】

Hazard Codes:?IrritantXi
Risk Statements: 36/37/38?
R36/37/38: Oleanolic acid (CAS NO. 508-02-1) is irritating to eyes, respiratory system and skin.
Safety Statements: 26-36/37/39?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
WGK Germany: 2
RTECS: RK0177965

【Specification】

?Oleanolic acid (CAS NO.508-02-1) is a naturally occurring triterpenoid, which distributed in food and medicinal plants, related to betulinic acid. And it can be widely? found in Phytolacca americana (American pokeweed), and Syzygium spp, garlic, etc.?It is?quite non-toxic, antitumor, and hepatoprotective, as well as exhibiting antiviral properties.

Use and Manufacturing

【Usage】

Botanical compound with antitumor activity.

Supplier Location

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Business Type:Manufacturer
Telephone:86-21-61723543

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