CAS No.131875-08-6,Lexacalcitol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	131875-08-6
Name:	Lexacalcitol
Article Data:	1

Formula:	C₂₉H₄₈O₄
Molecular Weight:	460.69
Synonyms:	1,3-Cyclohexanediol,5-[(2E)-[(1S,3aS,7aS)-1-[(1R)-1-[(4-ethyl-4-hydroxyhexyl)oxy]ethyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-,(1R,3S,5Z)- (9CI);1,3-Cyclohexanediol,5-[[1-[1-[(4-ethyl-4-hydroxyhexyl)oxy]ethyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-,[1S-[1a(S),3ab,4E(1S,3R*,5Z),7aa]]-;(5Z,7E,20R)-20-[(4-Ethyl-4-hydroxyhexyl)oxy]-9,10-secopregna-5,7,10(19)-triene-1a,3b-diol;KH 106;KH 1060;Lexacalcitol;
Density:	1.07 g/cm³
Boiling Point:	600.3 °C at 760 mmHg
Flash Point:	316.8 °C
PSA:	69.92000
LogP:	5.86380

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Specification

The IUPAC name of Lexacalcitol is (1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol. With the CAS registry number 131875-08-6, it is also named as (1S*,3R*,5Z),7aalpha))-(5Z,7E,20R)-20-((4-Ethyl-4-hydroxyhexyl)oxy)-9,10-secopregna-5,7,10(19)-triene-1alpha,3beta-diol. The product's molecular formula is C₂₉H₄₈O₄ and its molecular weight is 460.69.

The other characteristics of Lexacalcitol can be summarized as: (1)ACD/LogP: 5.62; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.62; (4)ACD/LogD (pH 7.4): 5.62; (5)ACD/BCF (pH 5.5): 11070.09; (6)ACD/BCF (pH 7.4): 11070.09; (7)ACD/KOC (pH 5.5): 27314.44; (8)ACD/KOC (pH 7.4): 27314.44; (9)H bond acceptors: 4; (10)H bond donors: 3; (11)Freely Rotating Bonds: 12; (12)Polar Surface Area: 36.92 Å²; (13)Index of Refraction: 1.541; (14)Molar Refractivity: 135.35 cm³; (15)Molar Volume: 430.1 cm³; (16)Polarizability: 53.66×10^-24cm³; (17)Surface Tension: 44.4 dyne/cm; (18)Density: 1.07 g/cm³; (19)Flash Point: 316.8 °C; (20)Enthalpy of Vaporization: 102.52 kJ/mol; (21)Boiling Point: 600.3 °C at 760 mmHg; (22)Vapour Pressure: 6.49E-17 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O[C@@H]1CC(\C(=C)[C@@H](O)C1)=C\C=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](OCCCC(O)(CC)CC)C)
(2)InChI:InChI=1/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,28-/m1/s1
(3)InChIKey:KLZOTDOJMRMLDX-YBBVPDDNBI
(4)Std. InChI:InChI=1S/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,28-/m1/s1
(5)Std. InChIKey:KLZOTDOJMRMLDX-YBBVPDDNSA-N