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Basic Information
CAS No.: 465-99-6
Name: Hederagenin
Article Data: 57
Molecular Structure:
Molecular Structure of 465-99-6 (Hederagenin)
Formula: C30H48O4
Molecular Weight: 472.709
Synonyms: Olean-12-en-28-oicacid, 3b,23-dihydroxy- (6CI,7CI,8CI);Astrantiagenin E;Caulosapogenin;Hederagenic acid;Hederagenine;Hederagenol;NSC 24954;
EINECS: 207-369-9
Density: 1.14 g/cm3
Melting Point: 332 - 334oC
Boiling Point: 589.4 °C at 760 mmHg
Flash Point: 324.3 °C
Hazard Symbols: IrritantXi
Risk Codes: 22
Safety: 22-45
PSA: 77.76000
LogP: 6.20600
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Specification

The Hederagenin, with the CAS registry number 465-99-6 and EINECS registry number 207-369-9, has the systematic name of (3β)-3,23-dihydroxyolean-12-en-28-oic acid. It belongs to the product categories of Pentacyclic Triterpenes and Saponins. And the molecular formula of the chemical is C30H48O4.

The characteristics of Hederagenin are as followings: (1)ACD/LogP: 7.41; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.49; (4)ACD/LogD (pH 7.4): 4.69; (5)ACD/BCF (pH 5.5): 30478.6; (6)ACD/BCF (pH 7.4): 479.8; (7)ACD/KOC (pH 5.5): 30917.46; (8)ACD/KOC (pH 7.4): 486.71; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 135.11 cm3; (15)Molar Volume: 412.1 cm3; (16)Polarizability: 53.56×10-24cm3; (17)Surface Tension: 49.6 dyne/cm; (18)Density: 1.14 g/cm3; (19)Flash Point: 324.3 °C; (20)Enthalpy of Vaporization: 100.97 kJ/mol; (21)Boiling Point: 589.4 °C at 760 mmHg; (22)Vapour Pressure: 2.38E-16 mmHg at 25°C.

Uses of Hederagenin: Hederagenin is one of three primary saponins extracted from the Chenopodium quinoa plant categorized by the EPA as a biopesticide. HeadsUp Plant Protectant is made up of approximately equal ratios of the saponins Oleanolic acid, Hederagenin, and Phytolaccinic acid and is intended for use as a seed treatment on tuber (e.g. potato seed pieces), legume, and cereal seeds or as a pre-plant root dip for roots of transplants, at planting, to prevent fungal growth, bacterial growth, and viral plant diseases.

You should be cautious while dealing with this chemical. It is harmful if swallowed. Therefore, you had better take the following instructions: Do not breathe dust, and if in case of accident or if you feel unwell, seek medical advice immediately (show label where possible).  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)[C@]35[C@H](C\2=C\C[C@@H]1[C@@]4([C@@H](CC[C@]1([C@]/2(C)CC3)C)[C@](C)(CO)[C@@H](O)CC4)C)CC(C)(C)CC5
(2)InChI: InChI=1/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1
(3)InChIKey: PGOYMURMZNDHNS-MYPRUECHBG

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 600mg/kg (600mg/kg)   Indian Journal of Medical Research. Vol. 58, Pg. 724, 1970.