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Calcipotriene

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Name

Calcipotriene

EINECS
CAS No. 112965-21-6 Density 1.12 g/cm3
Solubility Melting Point 166-168 ºC
Formula C27H40O3 Boiling Point 582 ºC at 760 mmHg
Molecular Weight 412.61 Flash Point 250.6 ºC
Transport Information Appearance white crystalline solid
Safety Risk Codes
Molecular Structure Molecular Structure of 112965-21-6 (Calcipotriene) Hazard Symbols
Synonyms

9,10-Secochola-5,7,10(19),22-tetraene-1,3,24-triol,24-cyclopropyl-, (1a,3b,5Z,7E,22E,24S)- (9CI);Calciptriol;Daivonex;Dovonex;MC 903;PRI 2201;Psorcutan;

 

Calcipotriene Specification

The Calcipotriene, with the CAS registry number 112965-21-6, is also known as (1S,3S,5Z)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(E,2S)-5-Cyclopropyl-5-hydroxy-pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol.It belongs to the product categories of Intermediates & Fine Chemicals;Pharmaceuticals;Isotope Labelled Compounds.This chemical's molecular formula is C27H40O3  and molecular weight is 412.61. What's more,Its systematic name is Calcipotriol.It is a topical dermatologic for the treatment of moderate plaque psoriasis. It is White Crystalline Solid.

Physical properties about Calcipotriene are:(1)ACD/LogP: 5.018; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.02; (4)ACD/LogD (pH 7.4): 5.02; (5)ACD/BCF (pH 5.5): 3834.42; (6)ACD/BCF (pH 7.4): 3834.42; (7)ACD/KOC (pH 5.5): 12788.11; (8)ACD/KOC (pH 7.4): 12788.11; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 8; (12)Index of Refraction: 1.579; (13)Molar Refractivity: 122.172 cm3; (14)Molar Volume: 367.238 cm3; (15)Surface Tension: 48.1889991760254 dyne/cm; (16)Density: 1.124 g/cm3; (17)Flash Point: 250.613 °C; (18)Enthalpy of Vaporization: 99.905 kJ/mol; (19)Boiling Point: 581.963 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

Uses of Calcipotriene: It is an antipsoriatic. A vitamin D3 analogue with low calcemic activity.Vitamin D 3 analog that displays minimal effects on calcium homeostasis. Regulates cell differentiation and proliferation; exhibits antiproliferative activity against human HL-60, HL60/MX2, MCF-7, T47D, SCC-25 and mouse WEHI-3 cancer cell lines.

You can still convert the following datas into 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)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;
(3)Std. InChIKey:LWQQLNNNIPYSNX-UROSTWAQSA-N;

The toxicity data of Calcipotriene as follows:

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

MUSCULOSKELETAL: OTHER CHANGES

GASTROINTESTINAL: NAUSEA OR VOMITING
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) GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
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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