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62422-00-8

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Basic Information
CAS No.: 62422-00-8
Name: (2R)-4α-(Dimethylamino)-3,4,5,6,9,11,12,13,14,16-decahydro-3β,5β,8,10,13α-pentahydroxy-6,13-dimethyl-9,16-dioxo-2α,6α-epoxy-2H-naphthaceno[1,2-b]oxocin-14α-carboxylic acid methyl ester
Molecular Structure:
Molecular Structure of 62422-00-8 ((2R)-4α-(Dimethylamino)-3,4,5,6,9,11,12,13,14,16-decahydro-3β,5β,8,10,13α-pentahydroxy-6,13-dimethyl-9,16-dioxo-2α,6α-epoxy-2H-naphthaceno[1,2-b]oxocin-14α-carboxylic acid methyl ester)
Formula: C29H31NO11
Molecular Weight: 569.61
Synonyms: 7-Desoxynogalarol;2,6-Epoxy-2H-naphthaceno(1,2-b)oxocin-14-carboxylic acid,3,4,5,6,9,11,12,13,14,16-decahydro-4-(dimethylamino)-3,5,8,10,13-pentahydroxy-6,13-dimethyl-9,16-dioxo-,methyl ester;DEOXYNOGALAROL,7;
Density: 1.61g/cm3
Boiling Point: 850.3°Cat760mmHg
Flash Point: 468.1°C
Safety: Human mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
PSA: 183.29000
LogP: 0.44290
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Chemistry

Molecular Structure of 7-Deoxynogalarol (CAS NO.62422-00-8):


IUPAC: Methyl 4-(dimethylamino)-3,5,8,10,13-pentahydroxy-6,13-dimethyl-9,16-dioxo-3,4,5,6,9,11,12,13,14,16-decahydro-2H-2,6-epoxytetraceno[1,2-b]oxocine-14-carboxylate
Molecular Formula: C29H31NO11
Molecular Weight: 569.5565
Density: 1.61 g/cm3
Flash Point: 468.1oC
Boiling Point: 850.3oC at 760 mmHg
Index of Refraction: 1.717
Surface Tension: 93.4 dyne/cm
H bond acceptors: 12
Molar Volume: 352.7 cm3
Enthalpy of Vaporization: 129.49 kJ/mol
Vapour Pressure: 9.28E-31 mmHg at 25oC
SMILES: O=C(OC)C6c4c(c(O)c5C(=O)c3c(O)cc1c(OC2OC1(C(O)C(N(C)C)C2O)C)c3C(=O)c5c4)CCC6(O)C 
InChI: InChI=1/C29H31NO11/c1-28(38)7-6-10-11(18(28)26(37)39-5)8-12-15(20(10)32)22(34)16-14(31)9-13-24(17(16)21(12)33)40-27-23(35)19(30(3)4)25(36)29(13,2)41-27/h8-9,18-19,23,25,27,31-32,35-36,38H,6-7H2,1-5H3 
InChIKey: LIUWFJINGKUEER-UHFFFAOYAM 

Toxicity Data With Reference

1.    

dni-hmn:oth 2040 nmol/L

     HXPHAU    Handbuch der Experimentellen Pharmakologie. 38 (Pt 2),(1975),623.
2.    

oms-hmn:oth 2040 nmol/L

     HXPHAU    Handbuch der Experimentellen Pharmakologie. 38 (Pt 2),(1975),623.
3.    

dnd-mam:lym 12 µmol/L

     CBINA8    Chemico-Biological Interactions. 36 (1981),1.

Safety Profile

Human mutation data reported. When heated to decomposition it emits toxic fumes of NOx.

Specification

 7-Deoxynogalarol with cas registry number of 62422-00-8 is also known as (2R)-3,4,5,6,9,11,12,13,14,16-Decahydro-4α-(dimethylamino)-3β,5β,8,10,13α-pentahydroxy-6,13-dimethyl-9,16-dioxo-2α,6α-epoxy-2H-naphthaceno[1,2-b]oxocin-14α-carboxylic acid methyl ester ; (2R)-4α-(Dimethylamino)-3,4,5,6,9,11,12,13,14,16-decahydro-3β,5β,8,10,13α-pentahydroxy-6,13-dimethyl-9,16-dioxo-2α,6α-epoxy-2H-naphthaceno[1,2-b]oxocin-14α-carboxylic acid methyl ester ; Methyl 23-dimethylamino-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-13-carboxylate . It would emit toxic fumes when heated to decomposition. 7-Deoxynogalarol with cas registry number of 62422-00-8 is used as a drug . It is a therapeutic agent which is used in research.