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| CAS No.: | 11088-09-8 |
|---|---|
| Name: | Wilforine |
| Molecular Structure: | |
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| Formula: | C43H49NO18 |
| Molecular Weight: | 867.85 |
| Synonyms: | Evonimine,8-(acetyloxy)-O2-benzoyl-O2-deacetyl-8-deoxo-, (8a)-;Wilforine (8CI);8,11-Epoxy-9,12-ethano-11,15-methano-5H,11H-[1,9]dioxacyclooctadecino[4,3-b]pyridine-5,17(18H)-dione,10,13,22,23-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-14-(benzoyloxy)-7,8,9,10,12,13,14,15,19,20-decahydro-21-hydroxy-8,18,21-trimethyl-,[8R-(8R*,9R*,10R*,11S*,12S*,13R*,14R*,15S*,18S*,21S*,22S*,23R*)]-;8,11-Epoxy-9,12-ethano-11,15-methano-5H,11H-[1,9]dioxacyclooctadecino[4,3-b]pyridine-5,17(18H)-dione,10,13,22,23-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-14-(benzoyloxy)-7,8,9,10,12,13,14,15,19,20-decahydro-21-hydroxy-8,18,21-trimethyl-,(8R,9R,10R,11S,12S,13R,14R,15S,18S,21S,22S,23R)-; |
| Density: | 1.41g/cm3 |
| Melting Point: | 158-163oC |
| Boiling Point: | 871.5°Cat760mmHg |
| Flash Point: | 480.9°C |
| PSA: | 252.75000 |
| LogP: | 2.15650 |
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Specification
This chemical is called Wilforine, and it's also named as 8,11-Epoxy-9,12-ethano-11,15-methano-5H,11H-[1,9]dioxacyclooctadecino[4,3-b]pyridine-5,17(18H)-dione,10,13,22,23-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-14-(benzoyloxy)-7,8,9,10,12,13,14,15,19,20-decahydro-21-hydroxy-8,18,21-trimethyl-,(8R,9R,10R,11S,12S,13R,14R,15S,18S,21S,22S,23R)-. CAS registry number is 11088-09-8. With the molecular formula of C43H49NO18, its molecular weight is 867.85. Additionally, its classification codes are Drug / Therapeutic Agent; Natural Product.
Other characteristics of the Wilforine can be summarised as followings: (1)ACD/LogP: 6.24; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 6.24; (4)ACD/LogD (pH 7.4): 6.24; (5)ACD/BCF (pH 5.5): 32642.75; (6)ACD/BCF (pH 7.4): 32779.52; (7)ACD/KOC (pH 5.5): 59159.45; (8)ACD/KOC (pH 7.4): 59407.32; (9)#H bond acceptors: 19; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 241.75 Å2; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 207.26 cm3; (15)Molar Volume: 615.3 cm3; (16)Polarizability: 82.16×10-24cm3; (17)Surface Tension: 64.7 dyne/cm; (18)Density: 1.41 g/cm3; (19)Flash Point: 480.9 °C; (20)Enthalpy of Vaporization: 132.7 kJ/mol; (21)Boiling Point: 871.5 °C at 760 mmHg; (22)Vapour Pressure: 1.86E-32 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O[C@@H]4[C@H]6[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@]5(COC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)c1ccccc1)[C@@H]3OC(=O)[C@@H](C)CCc2ncccc2C(=O)OC[C@@]6(O[C@]45C3(O)C)C)C
2.InChI: InChI=1/C43H49NO18/c1-21-16-17-29-28(15-12-18-44-29)39(52)55-19-40(7)30-31(56-23(3)46)35(58-25(5)48)42(20-54-22(2)45)36(59-26(6)49)32(60-38(51)27-13-10-9-11-14-27)34(61-37(21)50)41(8,53)43(42,62-40)33(30)57-24(4)47/h9-15,18,21,30-36,53H,16-17,19-20H2,1-8H3/t21-,30+,31+,32-,33+,34-,35+,36-,40-,41?,42+,43-/m0/s1
3.InChIKey: ZOCKGJZEUVPPPI-FZILPIMGBJ
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 418mg/kg (418mg/kg) | Zhongguo Yaoxue Zazhi. Chinese Pharmacuetical Journal. Vol. 25, Pg. 266, 1990. |