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Basic Information
CAS No.: 13965-63-4
Name: (2R)-2-[(5alpha,18R)-3,6-dimethoxy-17-methyl-7,8-didehydro-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-18-yl]-4-phenylbutan-2-ol
Molecular Structure:
Molecular Structure of 13965-63-4 ((2R)-2-[(5alpha,18R)-3,6-dimethoxy-17-methyl-7,8-didehydro-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-18-yl]-4-phenylbutan-2-ol)
Formula: C31H37 N O4
Molecular Weight: 487.639
Synonyms: 6,14-Ethenomorphinan-7-methanol,4,5-epoxy-3,6-dimethoxy-a,17-dimethyl-a-(2-phenylethyl)-, [5a,7a(R)]-;6,14-endo-Ethenotetrahydrothebaine, 7a-(1-hydroxy-1-methyl-3-phenylpropyl)-(8CI)
Density: 1.27g/cm3
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: A poison by intraperitoneal route. When heated to decomposition it emits toxic vapors of NOx.
PSA: 51.16000
LogP: 4.23720
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13965-63-4

(R)-2-(4,5α-epoxy-3,6-dimethoxy-17-methyl-6α,14α-etheno-morphinan-7α-yl)-4-phenyl-butan-2-ol

13965-63-4

(R)-2-(4,5α-epoxy-3,6-dimethoxy-17-methyl-6α,14α-etheno-morphinan-7α-yl)-4-phenyl-butan-2-ol

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(20R)-phenethyl-orvinol

Conditions
ConditionsYield
With potassium hydroxide In diethylene glycol Heating;
13965-63-4

(R)-2-(4,5α-epoxy-3,6-dimethoxy-17-methyl-6α,14α-etheno-morphinan-7α-yl)-4-phenyl-butan-2-ol

36418-76-5

(R)-2-(4,5α-epoxy-3,6-dimethoxy-17-methyl-6α,14α-etheno-morphin-15-en-7α-yl)-4-phenyl-butan-2-ol

Conditions
ConditionsYield
With hydrogen sulfide; mercury(II) oxide In acetic acid
13965-63-4

(R)-2-(4,5α-epoxy-3,6-dimethoxy-17-methyl-6α,14α-etheno-morphinan-7α-yl)-4-phenyl-butan-2-ol

16620-48-7, 16659-03-3

(2R,2'R)-4,4'-diphenyl-2,2'-[4,5α;4',5'α-diepoxy-3,6,3',6'-tetramethoxy-17,17'-methanediyl-bis-(6α,14α-etheno-morphinan-7α-yl)]-bis-butan-2-ol

Conditions
ConditionsYield
(i) diazenedicarbocylic acid diethyl ester, acetone, (ii) aq. H2O; Multistep reaction;
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Chemistry


Systematic Name: (2R)-2-[(5alpha,18R)-3,6-dimethoxy-17-methyl-7,8-didehydro-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-18-yl]-4-phenylbutan-2-ol
Molecular Formula: C31H37NO4
Molecular Weight: 487.629780 g/mol
Canonical SMILES: CC(CCC1=CC=CC=C1)(C2CC34C=CC2(C5C36CCN(C4CC7=C6C(=C(C=C7)OC)O5)C)OC)O
Isomeric SMILES: C[C@@](CCC1=CC=CC=C1)([C@H]2CC34C=C[C@]2([C@H]5[C@@]36CCN([C@@H]4CC7=C6C(=C(C=C7)OC)O5)C)OC)O
InChI: InChI=1S/C31H37NO4/c1-28(33,13-12-20-8-6-5-7-9-20)23-19-29-14-15-31(23,35-4)27-30(29)16-17-32(2)24(29)18-21-10-11-22(34-3)26(36-27)25(21)30/h5-11,14-15,23-24,27,33H,12-13,16-19H2,1-4H3/t23-,24-,27-,28-,29?,30+,31+/m1/s1
XLogP3-AA: 4.5
H-Bond Donor: 1
H-Bond Acceptor: 5
Rotatable Bond Count: 6
Exact Mass: 487.272259
MonoIsotopic Mass: 487.272259
Topological Polar Surface Area: 51.2
Heavy Atom Count: 36
Complexity: 903
Index of Refraction: 1.652
Molar Refractivity: 139.73 cm3
Molar Volume: 382.1 cm3
Polarizability: 55.39×10-24cm3
Surface Tension: 58.5 dyne/cm
Density of 6,14-Ethenomorphinan-7-methanol, 3,6-dimethoxy-alpha,17-dimethyl-4,5-epoxy-alpha-(2-phenylethyl)-, (5-alpha,7-alpha(R))- (CAS NO.13965-63-4): 1.27 g/cm3

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 200mg/kg (200mg/kg)   Agents and Actions, A Swiss Journal of Pharmacology. Vol. 6, Pg. 755, 1976.

Safety Profile

A poison by intraperitoneal route. When heated to decomposition 6,14-Ethenomorphinan-7-methanol, 3,6-dimethoxy-alpha,17-dimethyl-4,5-epoxy-alpha-(2-phenylethyl)-, (5-alpha,7-alpha(R))- (CAS NO.13965-63-4) emits toxic vapors of NOx.

Specification

 6,14-Ethenomorphinan-7-methanol, 3,6-dimethoxy-alpha,17-dimethyl-4,5-epoxy-alpha-(2-phenylethyl)-, (5-alpha,7-alpha(R))- (CAS NO.13965-63-4),its Synonyms are CID203125 ; LS-67690 .