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77058-74-3

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Basic Information
CAS No.: 77058-74-3
Name: 24(S),25-Epoxycholesterol (not deuterated)
Article Data: 3
Molecular Structure:
Molecular Structure of 77058-74-3 (24(S),25-Epoxycholesterol (not deuterated))
Formula: C27H44 O2
Molecular Weight: 400.645
Synonyms: (-)-(24S,25)-Epoxycholesterol;(24S)-24,25-Epoxycholesterol; (24S,25)-Epoxycholesterol
Density: 1.05
Boiling Point: 496.4°C at 760 mmHg
Flash Point: 201.2°C
PSA: 32.76000
LogP: 6.52000
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Chemistry

Molecule structure of (24S)-24,25-Epoxycholestero (CAS NO.77058-74-3):

IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2S)-3,3-Dimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Molecular Weight: 400.63706 [g/mol]
Molecular Formula: C27H44O2 
Index of Refraction: 1.544
Molar Refractivity: 119.68 cm3
Molar Volume: 379 cm3
Surface Tension: 41.1 dyne/cm
Density: 1.05 g/cm3
Flash Point: 201.2 °C
Enthalpy of Vaporization: 88.02 kJ/mol
Boiling Point: 496.4 °C at 760 mmHg
Vapour Pressure: 6.18E-12 mmHg at 25 °C
XLogP3-AA: 6.6
H-Bond Donor: 1
H-Bond Acceptor: 2
Rotatable Bond Count: 4
Exact Mass: 400.334131
MonoIsotopic Mass: 400.334131
Topological Polar Surface Area: 32.8
Heavy Atom Count: 29
Complexity: 680
Canonical SMILES: CC(CCC1C(O1)(C)C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C
Isomeric SMILES: C[C@H](CC[C@H]1C(O1)(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C
InChI: InChI=1S/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1 
InChIKey of (24S)-24,25-Epoxycholestero (CAS NO.77058-74-3): OSENKJZWYQXHBN-XVYZBDJZSA-N

Specification

 (24S)-24,25-Epoxycholestero (CAS NO.77058-74-3) is also named as Cholest-5-en-3-ol,24,25-epoxy-, (3b,24S)- ; (-)-(24S,25)-Epoxycholesterol ; (24S)-24,25-Epoxycholesterol ; (24S,25)-Epoxycholesterol ; (3beta,24S)-24,25-Epoxycholest-5-en-3-ol .