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| CAS No.: | 2140-46-7 |
|---|---|
| Name: | 25-HYDROXYCHOLESTEROL |
| Molecular Structure: | |
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| Formula: | C27H46O2 |
| Molecular Weight: | 402.661 |
| Synonyms: | 3,4-Caranediol,(+)- (8CI);Bicyclo[4.1.0]heptane-3,4-diol, 3,7,7-trimethyl-, [1S-(1a,3a,4b,6a)]-;(+)-3,4-Caranediol;[1S-(1a,3a,4b,6a)]-3,7,7-Trimethylbicyclo[4.1.0]heptane-3,4-diol; |
| Density: | 1.03g/cm3 |
| Melting Point: | 177-179 °C |
| Boiling Point: | 513.1 °C at 760 mmHg |
| Flash Point: | 213.5 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38-48 |
| Safety: | 26-36-45 |
| PSA: | 40.46000 |
| LogP: | 6.50360 |
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Specification
The 25-Hydroxycholesterol, with CAS registry number 2140-46-7, belongs to the following product category: Hydroxycholesterol. It has the systematic name of (3β,9β,14β)-cholest-5-ene-3,25-diol. And its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-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. And the chemical formula of this chemical is C27H46O2.
Physical properties of 25-Hydroxycholesterol: (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): 392271.22; (6)ACD/BCF (pH 7.4): 392271.22; (7)ACD/KOC (pH 5.5): 351125.31; (8)ACD/KOC (pH 7.4): 351125.31; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 40.46 Å2; (13)Index of Refraction: 1.538; (14)Molar Refractivity: 121.53 cm3; (15)Molar Volume: 388.5 cm3; (16)Polarizability: 48.18×10-24cm3; (17)Surface Tension: 41.8 dyne/cm; (18)Enthalpy of Vaporization: 90.29 kJ/mol; (19)Vapour Pressure: 1.13E-12 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The 25-Hydroxycholesterol irritates to eyes, respiratory system and skin. And this chemical has danger of serious damage to health by prolonged exposure. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(O)CCC[C@@H](C)[C@H]2CC[C@@H]1[C@@H]3C\C=C4\C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C
(2)InChI: InChI=1/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23-,24-,26+,27-/m1/s1
(3)InChIKey: INBGSXNNRGWLJU-COOVLLJXBN
(4)Std. InChI: InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23-,24-,26+,27-/m1/s1
(5)Std. InChIKey: INBGSXNNRGWLJU-COOVLLJXSA-N