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Carvedilol N’-beta-D-Glucuronide

CAT: 0572-TRC-C184620-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C184620-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
216973-70-5
Hazard Statement
No Data Available
Smiles
COc1ccccc1OCCN(CC(O)COc2cccc3[nH]c4ccccc4c23)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O
Molecular Formula
C30 H34 N2 O10
Molecular Weight
582.598
InChI
InChI=1S/C30H34N2O10/c1-39-21-10-4-5-11-22(21)40-14-13-32(29-27(36)25(34)26(35)28(42-29)30(37)38)15-17(33)16-41-23-12-6-9-20-24(23)18-7-2-3-8-19(18)31-20/h2-12,17,25-29,31,33-36H,13-16H2,1H3,(H,37,38)/t17?,25-,26-,27+,28-,29+/m0/s1
Additionnal Information
IUPAC name: (2S,3S,4S,5R,6R)-6-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
Shipping Conditions
Room Temperature

Chemical Information

(2S,3S,4S,5R,6R)-6-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Number216973-70-5
PubChem CID169435748
IUPAC Name(2S,3S,4S,5R,6R)-6-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC30H34N2O10
Molecular Weight582.6
XLogP0.3
Topological Polar Surface Area174
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Heavy Atom Count42
Formal Charge0
Complexity868
SMILES
COC1=CC=CC=C1OCCN(CC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C30H34N2O10/c1-39-21-10-4-5-11-22(21)40-14-13-32(29-27(36)25(34)26(35)28(42-29)30(37)38)15-17(33)16-41-23-12-6-9-20-24(23)18-7-2-3-8-19(18)31-20/h2-12,17,25-29,31,33-36H,13-16H2,1H3,(H,37,38)/t17?,25-,26-,27+,28-,29+/m0/s1
InChIKey
ZQZHJYJNGJEIGF-MGBYVDSNSA-N
Chemical Structure
2D Structure
2D structure of (2S,3S,4S,5R,6R)-6-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS: 216973-70-5
CID: 169435748
Formula: C30H34N2O10
MW: 582.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight582.6
XLogP30.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Exact Mass582.22134529
Monoisotopic Mass582.22134529
Topological Polar Surface Area174 Ų
Heavy Atom Count42
Formal Charge0
Complexity868
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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