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| CAS No.: | 1256-86-6 |
|---|---|
| Name: | Cholesterol sulfate |
| Molecular Structure: | |
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| Formula: | C27H46O4S |
| Molecular Weight: | 466.726 |
| Synonyms: | Cholesterol,hydrogen sulfate (7CI,8CI);5-Cholesten-3b-yl sulfate;Cholest-5-en-3b-ol sulfate;Cholesterol 3-sulfate;Cholesterolsulfate;Cholesteryl sulfate;cholest-5-en-3-ol, hydrogen sulfate, (3β)-;Cholesterol hydrogen sulfate; |
| Density: | 1.12 g/cm3 |
| PSA: | 71.98000 |
| LogP: | 8.29660 |
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Specification
The Cholesterol sulfate, with the CAS registry number 1256-86-6, has the systematic name of (3β)-cholest-5-en-3-yl hydrogen sulfate. It is also called Cholesterol hydrogen sulfate, and should be stored at dry and cool environment. And the molecular formula of the chemical is C27H46O4S.
The characteristics of Cholesterol sulfate are as followings: (1)ACD/LogP: 10.14; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.64; (4)ACD/LogD (pH 7.4): 6.64; (5)ACD/BCF (pH 5.5): 9473.54; (6)ACD/BCF (pH 7.4): 9473.54; (7)ACD/KOC (pH 5.5): 2473.09; (8)ACD/KOC (pH 7.4): 2473.09; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 60.98 Å2; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 130.53 cm3; (15)Molar Volume: 416.4 cm3; (16)Polarizability: 51.74×10-24cm3; (17)Surface Tension: 44 dyne/cm; (18)Density: 1.12 g/cm3.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(O)O[C@@H]4C/C3=C/C[C@@H]1[C@H](CC[C@]2([C@H]1CC[C@@H]2[C@H](C)CCCC(C)C)C)[C@@]3(C)CC4
(2)InChI: InChI=1/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
(3)InChIKey: BHYOQNUELFTYRT-DPAQBDIFBL