11-Deoxo-18beta-glycyrrhetic acid supplier

Name
11-Deoxo-18beta-glycyrrhetic acid
EINECS
CAS No. 564-16-9
Article Data25
CAS DataBase
Density 1.1 g/cm³
Solubility
Melting Point 105-107 °C(Solv: methanol (67-56-1))
Formula C₃₀H₄₈O₃
Boiling Point 552.7 °C at 760 mmHg
Molecular Weight 456.709
Flash Point 302.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Olean-12-en-30-oicacid, 3b-hydroxy- (8CI);11-Deoxo-18b-glycyrrhetic acid;11-Deoxo-18b-glycyrrhetinic acid;11-Deoxoglycyrrheticacid;11-Deoxoglycyrrhetinic acid;11-Deoxyglycyrrhetinic acid;Anaphalisoleanenoic acid;DG 381B;STX 122;
PSA 57.53000
LogP 7.23360

11-Deoxo-18beta-glycyrrhetic acid Specification

The 11-Deoxo-18beta-glycyrrhetic acid, with the CAS registry number 564-16-9, is also known as (3beta,20beta)-3-Hydroxy-olean-12-en-29-oic acid. It belongs to the product category of Pentacyclic Triterpenes. This chemical's molecular formula is C₃₀H₄₈O₃ and molecular weight is 456.70. Its IUPAC name is called (2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid.

Physical properties of 11-Deoxo-18beta-glycyrrhetic acid: (1)ACD/LogP: 9.02; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.22; (4)ACD/LogD (pH 7.4): 6.42; (5)ACD/BCF (pH 5.5): 668844.25; (6)ACD/BCF (pH 7.4): 10721.64; (7)ACD/KOC (pH 5.5): 304899.44; (8)ACD/KOC (pH 7.4): 4887.57; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.557; (13)Molar Refractivity: 133.57 cm³; (14)Molar Volume: 414.9 cm³; (15)Surface Tension: 45.4 dyne/cm; (16)Density: 1.1 g/cm³; (17)Flash Point: 302.1 °C; (18)Enthalpy of Vaporization: 95.78 kJ/mol; (19)Boiling Point: 552.7 °C at 760 mmHg; (20)Vapour Pressure: 1.62E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
(2)Isomeric SMILES: C[C@]12CC[C@@](C[C@@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O
(3)InChI: InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21+,22-,23+,26-,27-,28+,29-,30-/m1/s1
(4)InChIKey: JZFSMVXQUWRSIW-IHSKASNOSA-N

Product Name

11-Deoxo-18beta-glycyrrhetic acid

11-Deoxo-18beta-glycyrrhetic acid Specification

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