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| CAS No.: | 37239-47-7 |
|---|---|
| Name: | WILFORGINE |
| Molecular Structure: | |
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| Formula: | C41H47NO19 |
| Molecular Weight: | 857.8072 |
| Synonyms: | 3-Furancarboxylic acid,10,13,22,23-tetrakis(acetyloxy)-12- [(acetyloxy)methyl]-7,8,9,10,12,13,14,15,17,18,- 19,20-dodecahydro-21-hydroxy-8,18,21- trimethyl-5,17-dioxo-8,11-epoxy-9,12- ethano-11,15-methano-5H,11H-[1,9]dioxacyclooctadecino[ 4,3-b]pyridin-14-yl ester,(8R,9R,10R,11S,12S,13R,14R,15S,18S,- 21S,22S,23R)-;Wilforgine;4-27-00-06847 (Beilstein Handbook Reference); |
| Density: | 1.43 g/cm3 |
| Melting Point: | 211℃ |
| Boiling Point: | 859.9 °C at 760 mmHg |
| Flash Point: | 473.8 °C |
| PSA: | 265.89000 |
| LogP: | 1.74950 |
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Specification
The Wilforgine, With the CAS registry number 37239-47-7, is also known as 4-27-00-06847 (Beilstein Handbook Reference). Its molecular formula is C41H47NO19 and its molecular weight is 857.8072. Additionally, its classification codes are Drug / Therapeutic Agent; Natural Product.
Other characteristics of the Wilforgine can be summarised as followings: (1)ACD/LogP: 5.32; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 5.32; (4)ACD/LogD (pH 7.4): 5.32; (5)ACD/BCF (pH 5.5): 6501.8; (6)ACD/BCF (pH 7.4): 6528.11; (7)ACD/KOC (pH 5.5): 18640.1; (8)ACD/KOC (pH 7.4): 18715.53; (9)#H bond acceptors: 20; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 254.89 Å2; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 199.74 cm3; (15)Molar Volume: 598 cm3; (16)Polarizability: 79.18×10-24cm3; (17)Surface Tension: 65.4 dyne/cm; (18)Density: 1.43 g/cm3; (19)Flash Point: 473.8 °C; (20)Enthalpy of Vaporization: 130.93 kJ/mol; (21)Boiling Point: 859.9 °C at 760 mmHg; (22)Vapour Pressure: 1.63E-31 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1. InChI: InChI=1/C41H47NO19/c1-19-11-12-27-26(10-9-14-42-27)37(50)54-17-38(7)28-29(55-21(3)44)33(57-23(5)46)40(18-53-20(2)43)34(58-24(6)47)30(59-36(49)25-13-15-52-16-25)32(60-35(19)48)39(8,51)41(40,61-38)31(28)56-22(4)45/h9-10,13-16,19,28-34,51H,11-12,17-18H2,1-8H3/t19?,28-,29-,30+,31-,32+,33-,34+,38+,39+,40-,41+/m1/s1
2.Smiles: O1[C@]2(COC(c3c(nccc3)CC[C@@H](C(O[C@@H]3[C@@]([C@]41[C@@]([C@H](OC(=O)C)[C@H]3OC(c1cocc1)=O)([C@H](OC(=O)C)[C@@H]([C@H]2[C@H]4OC(=O)C)OC(=O)C)COC(=O)C)(O)C)=O)C)=O)C
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 474mg/kg (474mg/kg) | Zhongguo Yaoxue Zazhi. Chinese Pharmacuetical Journal. Vol. 25, Pg. 266, 1990. |