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Calcipotriol
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Name

Calcipotriol

 EINECS 686-849-3
CAS No. 112828-00-9 Density 1.12 g/cm3
PSA 60.69000 LogP 5.09060
Solubility N/A Melting Point 166-168℃
Formula C27H40O3 Boiling Point 582 °C at 760 mmHg
Molecular Weight 412.6 Flash Point 250.6 °C
Transport Information N/A Appearance WHITE
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 112828-00-9 (Calcipotriene) Hazard Symbols N/A
Synonyms

(1R,3S,5Z)-5-[(2E)-2-[1-[(E,2R,5R)-5-Cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;Calcipotriene;Daivonex;

 

Calcipotriol Specification

The Calcipotriene, with its CAS registry number 112828-00-9, has the systematic name of (1S,3R,5Z,7E,22E,24S)-26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraene-1,3,24-triol. And it has the molecular formula of C27H40O3 and the molecular weight of 412.6.

The characteristics of Calcipotriene are as follows: (1)ACD/LogP: 5.43; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.43; (4)ACD/LogD (pH 7.4): 5.43; (5)ACD/BCF (pH 5.5): 7903.31; (6)ACD/BCF (pH 7.4): 7903.31; (7)ACD/KOC (pH 5.5): 21460.62; (8)ACD/KOC (pH 7.4): 21460.62; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 122.17 cm3; (15)Molar Volume: 367.2 cm3; (16)Polarizability: 48.43×10-24cm3; (17)Surface Tension: 48.1 dyne/cm; (18)Density: 1.12 g/cm3; (19)Flash Point: 250.6 °C; (20)Enthalpy of Vaporization: 99.9 kJ/mol; (21)Boiling Point: 582 °C at 760 mmHg ; (22)Vapour Pressure: 5.74E-16 mmHg at 25°C.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:O[C@@H]1CC(\C(=C)[C@@H](O)C1)=C\C=C2/CCC[C@]4([C@H]2CC[C@@H]4[C@@H](/C=C/[C@@H](O)C3CC3)C)C
(2)InChI:InChI=1/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1
(3)InChIKey:LWQQLNNNIPYSNX-UROSTWAQBW
(4)Std. InChI:InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1
(5)Std. InChIKey:LWQQLNNNIPYSNX-UROSTWAQSA-N

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 skin > 1500ug/kg (1.5mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

GASTROINTESTINAL: NAUSEA OR VOMITING

MUSCULOSKELETAL: OTHER CHANGES		 Journal of Toxicological Sciences. Vol. 21(Suppl,
man TDLo skin 11gm/kg/11W-I (11000mg/kg)   British Medical Journal. Vol. 306, Pg. 896, 1993.
rat LD50 skin > 15mg/kg (15mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: ATAXIA		 Journal of Toxicological Sciences. Vol. 21(Suppl,
rat LD50 subcutaneous 2190ug/kg (2.19mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"		 Journal of Toxicological Sciences. Vol. 21(Suppl,
women TDLo skin 10gm/kg/6W-I (10000mg/kg)   British Medical Journal. Vol. 306, Pg. 896, 1993.

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