ZEORINE

The A'-Neogammacerane-6,22-diol,(6a)-, with the CAS registry number 22570-53-2, is also known as (6α)-Hopane-6,22-diol. This chemical's molecular formula is C₃₀H₅₂O₂ and molecular weight is 444.73268. What's more, its IUPAC name is (3S,3aS,5aR,5bR,7S,7aS,11aR,11bR,13aR,13bS)-3-(2-Hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-7-ol.

Physical properties about A'-Neogammacerane-6,22-diol,(6a)- are: (1); (2)ACD/LogP: 9.10; (3)# of Rule of 5 Violations: 1; (4)ACD/LogD (pH 5.5): 9.1; (5)ACD/LogD (pH 7.4): 9.1; (6)ACD/BCF (pH 5.5): 1000000; (7)ACD/BCF (pH 7.4): 1000000; (8)ACD/KOC (pH 5.5): 2113778.25; (9)ACD/KOC (pH 7.4): 2113778.25; (10)#H bond acceptors: 2; (11)#H bond donors: 2; (12)#Freely Rotating Bonds: 3; (13)Polar Surface Area: 18.46 Å²; (14)Index of Refraction: 1.521; (15)Molar Refractivity: 133.5 cm³; (16)Molar Volume: 438.2 cm³; (17)Polarizability: 52.92×10^-24cm³; (18)Surface Tension: 37.4 dyne/cm; (19)Density: 1.014 g/cm³; (20)Flash Point: 206.4 °C; (21)Enthalpy of Vaporization: 90.64 kJ/mol; (22)Boiling Point: 515.6 °C at 760 mmHg; (23)Vapour Pressure: 8.7E-13 mmHg at 25 °C.

Use of A'-Neogammacerane-6,22-diol,(6a)-: it is used to produce other chemicals. For example, it is used to produce 22-Hydroxy-A'-neo-gammaceran-6-one. The reaction occurs with reagent Chromium Trioxide and other condition of heating for 8 hours. The yield is 95 %.

You can still convert the following datas into molecular structure:
(1) SMILES: OC(C)(C)[C@@H]5[C@H]4[C@]([C@@H]3[C@@]([C@]1([C@@H]([C@]2(C)[C@@H]([C@@H](O)C1)C(C)(C)CCC2)CC3)C)(C)CC4)(C)CC5
(2) InChI: InChI=1/C30H52O2/c1-25(2)14-9-15-28(6)23-11-10-22-27(5)16-12-19(26(3,4)32)20(27)13-17-29(22,7)30(23,8)18-21(31)24(25)28/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21-,22+,23+,24-,27-,28+,29+,30+/m0/s1
(3) InChIKey: KYBLAIAGFNCVHL-PMVHANJIBO