InChI: | InChI=1/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24?,25+,26?,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1 |
Specification: |
The Daucosterol, with the CAS registry number 474-58-8, is also known as (3-beta)-Stigmast-5-en-3-yl-beta-D-glucopyranoside. It belongs to the product category of Miscellaneous Natural Products. This chemical's molecular formula is C35H60O6 and molecular weight is 576.85. Its IUPAC name is called (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol. This chemical's classification codes are Antiprostatic hypertrophy; Drug/Therapeutic Agent; Natural Product. It is off white powder.
Physical properties about this chemical are: (1)ACD/LogP: 8.78; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 8.78; (4)ACD/LogD (pH 7.4): 8.78; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 1422073.88; (8)ACD/KOC (pH 7.4): 1422064.5; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 13; (12)Index of Refraction: 1.553; (13)Molar Refractivity: 162.93 cm3; (14)Molar Volume: 508.7 cm3; (15)Surface Tension: 48.6 dyne/cm; (16)Density: 1.13 g/cm3; (17)Flash Point: 361.2 °C; (18)Enthalpy of Vaporization: 113.2 kJ/mol; (19)Boiling Point: 673.6 °C at 760 mmHg; (20)Vapour Pressure: 4.95E-21 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O([C@H]4CC[C@]2(C(=C/C[C@H]1[C@@H]3CC[C@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]3(C)CC[C@@H]12)\C4)C)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO
(2)InChI: InChI=1/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1
(3)InChIKey: NPJICTMALKLTFW-OFUAXYCQBI
The toxicity data is as follows:
Organism |
Test Type |
Route |
Reported Dose (Normalized Dose) |
Effect |
Source |
mouse |
LD50 |
intraperitoneal |
62mg/kg (62mg/kg) |
|
Indian Journal of Pharmacy. Vol. 29, Pg. 91, 1967. |
|