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Buprenorphine 3-O-Methyl Ether

CAT: 0572-TRC-B693430-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B693430-50MGSize:50 mg
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CAS Number
16524-65-5
Synonyms
(αS,5α,7α)-17-(Cyclopropylmethyl)-α-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3,6-dimethoxy-α-methyl-6,14-ethenomorphinan-7-methanol; 6,14-Ethenomorphinan-7-methanol, 17-(cyclopropylmethyl)-α-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3,6-dimethoxy-α-methyl-, [5α,7α(S)]-; 6,14-endo-Ethanotetrahydrothebaine, 22-cyclopropyl-7α-(1-hydroxy-1,2,2-trimethylpropyl)- (8CI); 3-O-Methylbuprenorphine; Buprenorphine 3-O-methyl ether; Buprenorphine methyl ether; RX 6021M; (2S)-2-[17-(cyclopropylmethyl)-4,5α-epoxy-3,6-dimethoxy-6α,14-ethano-14α-morphinan-7α-yl]-3,3-dimethylbutan-2-ol (3-O-methylbuprenorphine); Buprenorphine Imp. D (EP)
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]56[C@@H](Oc1c25)[C@]7(CC[C@@]36C[C@@H]7[C@](C)(O)C(C)(C)C)OC
Molecular Formula
C30 H43 N O4
Molecular Weight
481.67
InChI
InChI=1S/C30H43NO4/c1-26(2,3)27(4,32)21-16-28-11-12-30(21,34-6)25-29(28)13-14-31(17-18-7-8-18)22(28)15-19-9-10-20(33-5)24(35-25)23(19)29/h9-10,18,21-22,25,32H,7-8,11-17H2,1-6H3/t21-,22-,25-,27+,28-,29+,30?/m1/s1
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

(alphaS,5alpha,7alpha)-17-(Cyclopropylmethyl)-alpha-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3,6-dimethoxy-alpha-methyl-6,14-ethenomorphinan-7-methanol

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CAS Number16524-65-5
PubChem CID14949395
IUPAC Name(2S)-2-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol
Molecular FormulaC30H43NO4
Molecular Weight481.7
XLogP5.3
Topological Polar Surface Area51.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity884
SMILES
C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)OC)O4)CC7CC7)OC)(C(C)(C)C)O
InChI
InChI=1S/C30H43NO4/c1-26(2,3)27(4,32)21-16-28-11-12-30(21,34-6)25-29(28)13-14-31(17-18-7-8-18)22(28)15-19-9-10-20(33-5)24(35-25)23(19)29/h9-10,18,21-22,25,32H,7-8,11-17H2,1-6H3/t21-,22-,25-,27+,28-,29+,30-/m1/s1
InChIKey
TWUKPJNGRBWVGE-VQWWACLZSA-N
Chemical Structure
2D Structure
2D structure of (alphaS,5alpha,7alpha)-17-(Cyclopropylmethyl)-alpha-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3,6-dimethoxy-alpha-methyl-6,14-ethenomorphinan-7-methanol
CAS: 16524-65-5
CID: 14949395
Formula: C30H43NO4
MW: 481.7
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight481.7
XLogP35.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass481.31920885
Monoisotopic Mass481.31920885
Topological Polar Surface Area51.2 Ų
Heavy Atom Count35
Formal Charge0
Complexity884
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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