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Name |
Cholest-5-ene-3,26-diol,(3β)- |
EINECS | N/A |
CAS No. | 26259-77-8 | Density | 1.03 g/cm3 |
PSA | N/A | LogP | N/A |
Solubility | N/A | Melting Point |
N/A |
Formula | C27H46O2 | Boiling Point | 517.1 °C at 760 mmHg |
Molecular Weight | 402.661 | Flash Point | 215.6 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
27-Hydroxycholesterol;(6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-Difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one; |
Article Data | 36 |
The Cholest-5-ene-3,26-diol,(3β)-, with the CAS registry number 26259-77-8, is also known as 27-Hydroxycholesterol. This chemical's molecular formula is C27H46O2 and molecular weight is 402.65. What's more, its IUPAC name is (6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-Difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.
Physical properties of Cholest-5-ene-3,26-diol,(3β)- are: (1)ACD/LogP: 7.84; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.84; (4)ACD/LogD (pH 7.4): 7.84; (5)ACD/BCF (pH 5.5): 539248.69; (6)ACD/BCF (pH 7.4): 539248.69; (7)ACD/KOC (pH 5.5): 440946.41; (8)ACD/KOC (pH 7.4): 440946.41; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.537; (14)Molar Refractivity: 121.51 cm3; (15)Molar Volume: 388.7 cm3; (16)Polarizability: 48.17×10-24 cm3; (17)Surface Tension: 42 dyne/cm; (18)Density: 1.03 g/cm3; (19)Flash Point: 215.6 °C; (20)Enthalpy of Vaporization: 90.84 kJ/mol; (21)Boiling Point: 517.1 °C at 760 mmHg; (22)Vapour Pressure: 7.43E-13 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C)F
(2)Isomeric SMILES: C[C@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C)F
(3)InChI: InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17-,19-,20-,21-,22-/m0/s1
(4)InChIKey: WXURHACBFYSXBI-XHIJKXOTSA-N