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61301-33-5

Basic Information
CAS No.: 61301-33-5
Name: Schisandrin C
Article Data: 1
Cas Database
Molecular Structure:
Molecular Structure of 61301-33-5 (Schisandrin C)
Formula: C22H24O6
Molecular Weight: 384.429
Synonyms: Cycloocta[1,2-f:3,4-f']bis[1,3]benzodioxole,5,6,7,8-tetrahydro-13,14-dimethoxy-6,7-dimethyl-, stereoisomer;(-)-WuweizisuC;(S)-(-)-Schisandrin C;Schisandrin C;Schizandrin C;Wuweizisu C;
EINECS: N/A
Density: 1.232g/cm3
Melting Point: 122-123oC
Boiling Point: 549.2 °C at 760 mmHg
Flash Point: 226.7 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 55.38000
LogP: 4.19900
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  • Schisandrin C  61301-33-5

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    Schisandrin C 61301-33-5

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    Schisandrin C

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    Schisandrin C

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Specification

The Cycloocta[1,2-f:3,4-f']bis[1,3]benzodioxole,5,6,7,8-tetrahydro-13,14-dimethoxy-6,7-dimethyl-, (6R,7S,13aS)-, with CAS registry number 61301-33-5, belongs to the following product category: Miscellaneous Natural Products. It has the systematic name of 13,14-dimethoxy-6,7-dimethyl-5,6,7,8-tetrahydro[1,3]benzodioxolo[5',6':3,4]cycloocta[1,2-f][1,3]benzodioxole (non-preferred name). Its classification codes are Drug / Therapeutic Agent and Natural Product. And the chemical formula of this chemical is C22H24O6.

Physical properties of Cycloocta[1,2-f:3,4-f']bis[1,3]benzodioxole,5,6,7,8-tetrahydro-13,14-dimethoxy-6,7-dimethyl-, (6R,7S,13aS)-: (1)ACD/LogP: 7.05; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.05; (4)ACD/LogD (pH 7.4): 7.05; (5)ACD/BCF (pH 5.5): 133269.16; (6)ACD/BCF (pH 7.4): 133269.16; (7)ACD/KOC (pH 5.5): 162128.33; (8)ACD/KOC (pH 7.4): 162128.33; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 55.38 Å2; (13)Index of Refraction: 1.572; (14)Molar Refractivity: 102.72 cm3; (15)Molar Volume: 311.8 cm3; (16)Polarizability: 40.72×10-24cm3; (17)Surface Tension: 45.4 dyne/cm; (18)Density: 1.232 g/cm3; (19)Flash Point: 226.7 °C; (20)Enthalpy of Vaporization: 79.79 kJ/mol; (21)Boiling Point: 549.2 °C at 760 mmHg; (22)Vapour Pressure: 1.5E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O1c4c(OC1)c(OC)c3c2c(OC)c5OCOc5cc2CC(C)C(C)Cc3c4
(2)InChI: InChI=1/C22H24O6/c1-11-5-13-7-15-19(27-9-25-15)21(23-3)17(13)18-14(6-12(11)2)8-16-20(22(18)24-4)28-10-26-16/h7-8,11-12H,5-6,9-10H2,1-4H3
(3)InChIKey: HTBWBWWADZJXID-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C22H24O6/c1-11-5-13-7-15-19(27-9-25-15)21(23-3)17(13)18-14(6-12(11)2)8-16-20(22(18)24-4)28-10-26-16/h7-8,11-12H,5-6,9-10H2,1-4H3
(5)Std. InChIKey: HTBWBWWADZJXID-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 2gm/kg (2000mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) Chinese Medical Journal Vol. 93, Pg. 41, 1980.