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CAS No.: | 68555-08-8 |
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Name: | STIGMASTEROL |
Molecular Structure: | |
Formula: | C29H50O |
Molecular Weight: | 414.71 |
Synonyms: | Sterols;Sterol;Alcohols, steroidal;Alkyl, hydroxy steroids;Demethyl hydroxysteroids;Demethyl sterols;General 122 N Flake;Hydroxy alkyl steroids;Hydroxy steroids;Sterides, hydroxy;Sterids, hydroxy;Steroidal alcs.;Steroids, alcs.;Sterolic alcs.; |
EINECS: | 271-413-3 |
Density: | 0.97 g/cm3 |
Melting Point: | 165-167 °C(lit.) |
Boiling Point: | 501.9 °C at 760 mmHg |
Flash Point: | 220.4 °C |
Safety: | 22-24/25 |
PSA: | 20.23000 |
LogP: | 8.02480 |
The Steroids,hydroxy, with the CAS registry number 68555-08-8, is also known as Demethyl hydroxysteroids. Its EINECS number is 271-413-3. This chemical's molecular formula is C29H50O and formula weight is 414.71. What's more, its IUPAC name is 1-[[4-[2-hydroxy-5-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol. Its classification code is TSCA UVCB.
Physical properties of Steroids,hydroxy are: (1)ACD/LogP: 10.73; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.73; (4)ACD/BCF (pH 5.5): 1000000; (5)ACD/KOC (pH 5.5): 10000000; (6)#H bond acceptors: 1; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 7; (9)Polar Surface Area: 9.23 Å2; (10)Index of Refraction: 1.521; (11)Molar Refractivity: 129.21 cm3; (12)Molar Volume: 424.3 cm3; (13)Surface Tension: 37.6 dyne/cm; (14)Density: 0.97 g/cm3; (15)Flash Point: 220.4 °C; (16)Enthalpy of Vaporization: 88.77 kJ/mol; (17)Boiling Point: 501.9 °C at 760 mmHg; (18)Vapour Pressure: 3.53E-12 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
(2)Isomeric SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
(3)InChI: InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
(4)InChIKey: KZJWDPNRJALLNS-VJSFXXLFSA-N