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Buprenorphine N-oxide

CAT: 0572-TRC-B689575-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B689575-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
112242-17-8
Synonyms
Buprenorphine N-Oxide; 6,14-Ethenomorphinan-7-methanol, 17-(cyclopropylmethyl)-alpha-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy-alpha-methyl-, 17-oxide, [5alpha,7alpha(S)]- (9CI)
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]4Cc5ccc(O)c6O[C@@H]2[C@]3(CC[N+]4([O-])CC7CC7)c56
Molecular Formula
C29 H41 N O5
Molecular Weight
483.64
InChI
InChI=1S/C29H41NO5/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,34-5)24-28(27)12-13-30(33,16-17-6-7-17)21(27)14-18-8-9-19(31)23(35-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-,30?/m1/s1
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

(1S,2S,5S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-5-oxido-13-oxa-5-azoniahexacyclo(13.2.2.12,8.01,6.02,14.012,20)icosa-8(20),9,11-trien-11-ol
CAS Number112242-17-8
PubChem CID71314295
IUPAC Name(1S,2S,5S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-5-oxido-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
Molecular FormulaC29H41NO5
Molecular Weight483.6
XLogP4.4
Topological Polar Surface Area77
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count35
Formal Charge0
Complexity917
SMILES
CC(C)(C)C(C)([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CC[N@@+]([C@@H]3CC6=C5C(=C(C=C6)O)O4)(CC7CC7)[O-])OC)O
InChI
InChI=1S/C29H41NO5/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,34-5)24-28(27)12-13-30(33,16-17-6-7-17)21(27)14-18-8-9-19(31)23(35-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26?,27-,28+,29-,30+/m1/s1
InChIKey
UHSWHHMBOWNLKN-OJHOSZFKSA-N
Chemical Structure
2D Structure
2D structure of (1S,2S,5S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-5-oxido-13-oxa-5-azoniahexacyclo(13.2.2.12,8.01,6.02,14.012,20)icosa-8(20),9,11-trien-11-ol
CAS: 112242-17-8
CID: 71314295
Formula: C29H41NO5
MW: 483.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight483.6
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass483.29847341
Monoisotopic Mass483.29847341
Topological Polar Surface Area77 Ų
Heavy Atom Count35
Formal Charge0
Complexity917
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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