12-HYDROXY-7,8-DIHYDROERGOSTEROL

The CAS registry number of Ergosta-5,22-diene-1,3-diol,(1a,3b,22E)- (9CI) is 54573-77-2. This chemical is also named as 14,15,16,17-Tetradecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol. In addition, its molecular formula is C₂₈H₄₆O₂ and molecular weight is 414.66. Its systematic name is called (1S,3R,10R,13R,17R)-10,13-dimethyl-17-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol.

Physical properties about Ergosta-5,22-diene-1,3-diol,(1a,3b,22E)- (9CI) are: (1)ACD/LogP: 8.07; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.066; (4)ACD/LogD (pH 7.4): 8.066; (5)ACD/BCF (pH 5.5): 794130.438; (6)ACD/BCF (pH 7.4): 794130.438; (7)ACD/KOC (pH 5.5): 581717.125; (8)ACD/KOC (pH 7.4): 581717.125; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.544; (13)Molar Refractivity: 126.004 cm³; (14)Molar Volume: 399.403 cm³; (15)Surface Tension: 41.466 dyne/cm; (16)Density: 1.038 g/cm³; (17)Flash Point: 215.595 °C; (18)Enthalpy of Vaporization: 91.447 kJ/mol; (19)Boiling Point: 521.48 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3([C@H](C[C@@H](C4)O)O)C)C
(2)InChI: InChI=1/C28H46O2/c1-17(2)18(3)7-8-19(4)23-11-12-24-22-10-9-20-15-21(29)16-26(30)28(20,6)25(22)13-14-27(23,24)5/h7-9,17-19,21-26,29-30H,10-16H2,1-6H3/b8-7+/t18-,19+,21+,22?,23+,24?,25?,26-,27+,28-/m0/s1
(3)InChIKey: FQZKJOXMMQIPSE-QWLDTDPHBB