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Ethyl Morphine 6-beta-D-Glucuronide

CAT: 0572-TRC-E925160-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E925160-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
168074-32-6
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
CCOc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)[C@@H]6Oc1c2[C@]46CCN3C
Molecular Formula
C25 H31 N O9
Molecular Weight
489.51
InChI
InChI=1S/C25H31NO9/c1-3-32-14-6-4-11-10-13-12-5-7-15(22-25(12,8-9-26(13)2)16(11)20(14)34-22)33-24-19(29)17(27)18(28)21(35-24)23(30)31/h4-7,12-13,15,17-19,21-22,24,27-29H,3,8-10H2,1-2H3,(H,30,31)/t12-,13+,15-,17-,18-,19+,21-,22-,24+,25-/m0/s1
Additionnal Information
IUPAC name: (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

(2S,3S,5R,6R)-6-[[(4S,4Ar,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Number168074-32-6
PubChem CID71316640
IUPAC Name(2S,3S,5R,6R)-6-[[(4S,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC25H31NO9
Molecular Weight489.5
XLogP-2.1
Topological Polar Surface Area138
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count35
Formal Charge0
Complexity870
SMILES
CCOC1=C2C3=C(C[C@H]4[C@H]5[C@]3(CCN4C)[C@@H](O2)[C@H](C=C5)O[C@H]6[C@@H](C([C@@H]([C@H](O6)C(=O)O)O)O)O)C=C1
InChI
InChI=1S/C25H31NO9/c1-3-32-14-6-4-11-10-13-12-5-7-15(22-25(12,8-9-26(13)2)16(11)20(14)34-22)33-24-19(29)17(27)18(28)21(35-24)23(30)31/h4-7,12-13,15,17-19,21-22,24,27-29H,3,8-10H2,1-2H3,(H,30,31)/t12-,13-,15-,17?,18-,19+,21-,22-,24+,25-/m0/s1
InChIKey
YSMMNXFGGVDXFK-GFIBSHDWSA-N
Chemical Structure
2D Structure
2D structure of (2S,3S,5R,6R)-6-[[(4S,4Ar,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS: 168074-32-6
CID: 71316640
Formula: C25H31NO9
MW: 489.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight489.5
XLogP3-2.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass489.19988157
Monoisotopic Mass489.19988157
Topological Polar Surface Area138 Ų
Heavy Atom Count35
Formal Charge0
Complexity870
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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