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Norbuprenorphine-d9

CAT: 0926-JCC38884Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-JCC38884Size:1 mg
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CAS Number
1309388-84-8
Smiles
CC (C) (C) C (C) (C1CC23CCC1 (C4C25CCNC3CC6=C5C (=C (C=C6) O) O4) OC) O
Molecular Formula
C25H35NO4
Molecular Weight
422.6 g/mol
Controlled
Yes

Chemical Information

(1S,2R,6S,14R,15R,16R)-16-[2-hydroxy-3,3-di(2H3)methyl(4,4,4-2H3)butan-2-yl]-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.12,8.01,6.06,14.07,12]icosa-7,9,11-trien-11-ol
CAS Number1309388-84-8
PubChem CID71751171
IUPAC Name(1S,2S,6R,14R,15R,16R)-15-methoxy-16-[4,4,4-trideuterio-2-hydroxy-3,3-bis(trideuteriomethyl)butan-2-yl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
Molecular FormulaC25H35NO4
Molecular Weight422.6
XLogP3.8
Topological Polar Surface Area71
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity752
SMILES
[2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C(C)([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN[C@@H]3CC6=C5C(=C(C=C6)O)O4)OC)O
InChI
InChI=1S/C25H35NO4/c1-21(2,3)22(4,28)16-13-23-8-9-25(16,29-5)20-24(23)10-11-26-17(23)12-14-6-7-15(27)19(30-20)18(14)24/h6-7,16-17,20,26-28H,8-13H2,1-5H3/t16-,17-,20-,22?,23-,24+,25-/m1/s1/i1D3,2D3,3D3
InChIKey
YOYLLRBMGQRFTN-ZNBHVKAUSA-N
Chemical Structure
2D Structure
2D structure of (1S,2R,6S,14R,15R,16R)-16-[2-hydroxy-3,3-di(2H3)methyl(4,4,4-2H3)butan-2-yl]-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.12,8.01,6.06,14.07,12]icosa-7,9,11-trien-11-ol
CAS: 1309388-84-8
CID: 71751171
Formula: C25H35NO4
MW: 422.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight422.6
XLogP33.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass422.31309931
Monoisotopic Mass422.31309931
Topological Polar Surface Area71 Ų
Heavy Atom Count30
Formal Charge0
Complexity752
Isotope Atom Count9
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
CS-T-102377Norbuprenorphine-d9
460894-01Norbuprenorphine-d9 discontinued
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TRC-B690072-25MGN-(3-Butenyl)norbuprenorphine-d9
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TRC-B693412-25MGN-(3-N-Butyl)norbuprenorphine-d9
426532-013-O-Methyl Norbuprenorphine-d9 discontinued
TRC-C982092-0.5MGN-Cyano-3-O-methyl Norbuprenorphine-d9
458513-01N-Cyano-3-O-methyl Norbuprenorphine-d9 discontinued
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