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Cholest-5-ene-3,22-diol,(3b,22R)- (17954-98-2)

Identification
Name:Cholest-5-ene-3,22-diol,(3b,22R)-
Synonyms:Cholest-5-ene-3b,22-diol, (20S,22R)- (8CI);(22R)-22-Hydroxycholesterol;(22R)-Cholest-5-ene-3b,22-diol;(22R)-Hydroxycholesterol;22a-Hydroxycholesterol;Cholest-5-ene-3b,22(R)-diol;Narthesterol;
CAS:17954-98-2
Molecular Formula: C27H46O2
Molecular Weight: 402.6529
InChI: InChI=1/C27H46O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)16-25(29)27(19,5)24(21)13-14-26(22,23)4/h9,17-18,20-25,28-29H,6-8,10-16H2,1-5H3/t18-,20-,21+,22-,23+,24+,25?,26-,27+/m1/s1
Molecular Structure: (C27H46O2) Cholest-5-ene-3b,22-diol, (20S,22R)- (8CI);(22R)-22-Hydroxycholesterol;(22R)-Cholest-5-ene-3b,22-dio...
Properties
Density:1.03 g/cm3
Refractive index:1.536
Specification:

The cas register number of 22(R)-Hydroxycholesterol is 17954-98-2. It also can be called as Cholest-5-ene-3,22-diol,(3b,22R)- and the IUPAC name about this chemical is (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-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-ol. It belongs to the Hydroxycholesterol.

Physical properties about 22(R)-Hydroxycholesterol are: (1)ACD/LogP: 7.66; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.66; (4)ACD/LogD (pH 7.4): 7.66; (5)ACD/BCF (pH 5.5): 390824.16; (6)ACD/BCF (pH 7.4): 390824.16; (7)ACD/KOC (pH 5.5): 350197.44; (8)ACD/KOC (pH 7.4): 350197.44; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 18.46Å2; (13)Index of Refraction: 1.536; (14)Molar Refractivity: 121.48 cm3; (15)Molar Volume: 389.3 cm3; (16)Polarizability: 48.16x10-24cm3; (17)Surface Tension: 41.4 dyne/cm; (18)Enthalpy of Vaporization: 90.29 kJ/mol; (19)Boiling Point: 513.1 °C at 760 mmHg; (20)Vapour Pressure: 1.13E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O[C@@H]4C/C3=C/C[C@@H]1[C@H](CC[C@]2([C@H]1CC[C@@H]2[C@H](C)C(O)CCC(C)C)C)[C@@]3(C)CC4
(2)InChI: InChI=1/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25?,26-,27+/m0/s1
(3)InChIKey: RZPAXNJLEKLXNO-UKNNTIGFBU
(4)Std. InChI: InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25?,26-,27+/m0/s1
(5)Std. InChIKey: RZPAXNJLEKLXNO-UKNNTIGFSA-N

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