Analyte Name

Pseudobuprenorphine

CAS Number

163597-04-4

Molecular Formula

C58 H80 N2 O8

Molecular Weight

933.26

Measured Value

1.0 mg/mL

Accurate Mass

932.5915

SMILES

CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]4Cc5cc(c(O)c6O[C@@H]2[C@]3(CCN4CC7CC7)c56)c8cc9C[C@H]%10N(CC%11CC%11)CC[C@@]%12%13[C@@H](Oc(c8O)c9%12)[C@]%14(CC[C@@]%10%13C[C@@H]%14[C@](C)(O)C(C)(C)C)OC

InChI

InChI=1S/C58H80N2O8/c1-49(2,3)51(7,63)37-27-53-15-17-57(37,65-9)47-55(53)19-21-59(29-31-11-12-31)39(53)25-33-23-35(43(61)45(67-47)41(33)55)36-24-34-26-40-54-16-18-58(66-10,38(28-54)52(8,64)50(4,5)6)48-56(54,42(34)46(68-48)44(36)62)20-22-60(40)30-32-13-14-32/h23-24,31-32,37-40,47-48,61-64H,11-22,25-30H2,1-10H3/t37-,38-,39-,40-,47-,48-,51+,52+,53-,54-,55+,56+,57?,58?/m1/s1

IUPAC

(1S,2S,6R,14R,16R)-5-(cyclopropylmethyl)-10-[(1S,2S,6R,14R,16R)-5-(cyclopropylmethyl)-11-hydroxy-16-[(1S)-1-hydroxy-1,2,2-trimethyl-propyl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{2,14}.0^{12,20}]icosa-8(20),9,11-trien-10-yl]-16-[(1S)-1-hydroxy-1,2,2-trimethyl-propyl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{2,14}.0^{12,20}]icosa-8(20),9,11-trien-11-ol

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Single Solution

Matrix

THF