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BRD 7552

CAT: 0926-MVB35947-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-MVB35947-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1137359-47-7
MDL Number
MFCD28133407
Smiles
CCOC (=O) C1=CC=C (C=C1) NC (=O) O[C@@H]2[C@H] (O[C@@H] ([C@@H] ([C@H]2OC (=O) NC3=CC4=C (C=C3) OCO4) OC (=O) NC5=CC6=C (C=C5) OCO6) OC) CO
Molecular Formula
C33H33N3O15
Molecular Weight
711.63 g/mol
Controlled
No

Chemical Information

Ethyl 4-(((((2R,3R,4S,5R,6S)-4,5-bis((benzo[d][1,3]dioxol-5-ylcarbamoyl)oxy)-2-(hydroxymethyl)-6-methoxytetrahydro-2H-pyran-3-yl)oxy)carbonyl)amino)benzoate
CAS Number1137359-47-7
PubChem CID23891512
IUPAC Nameethyl 4-[[(2R,3R,4S,5R,6S)-4,5-bis(1,3-benzodioxol-5-ylcarbamoyloxy)-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxycarbonylamino]benzoate
Molecular FormulaC33H33N3O15
Molecular Weight711.6
XLogP3.1
Topological Polar Surface Area217
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count14
Heavy Atom Count51
Formal Charge0
Complexity1200
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2OC(=O)NC3=CC4=C(C=C3)OCO4)OC(=O)NC5=CC6=C(C=C5)OCO6)OC)CO
InChI
InChI=1S/C33H33N3O15/c1-3-43-29(38)17-4-6-18(7-5-17)34-31(39)49-26-25(14-37)48-30(42-2)28(51-33(41)36-20-9-11-22-24(13-20)47-16-45-22)27(26)50-32(40)35-19-8-10-21-23(12-19)46-15-44-21/h4-13,25-28,30,37H,3,14-16H2,1-2H3,(H,34,39)(H,35,40)(H,36,41)/t25-,26-,27+,28-,30+/m1/s1
InChIKey
AAOLIMLEFKWKOY-IXMSMLDRSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 4-(((((2R,3R,4S,5R,6S)-4,5-bis((benzo[d][1,3]dioxol-5-ylcarbamoyl)oxy)-2-(hydroxymethyl)-6-methoxytetrahydro-2H-pyran-3-yl)oxy)carbonyl)amino)benzoate
CAS: 1137359-47-7
CID: 23891512
Formula: C33H33N3O15
MW: 711.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight711.6
XLogP33.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count14
Exact Mass711.19116735
Monoisotopic Mass711.19116735
Topological Polar Surface Area217 Ų
Heavy Atom Count51
Formal Charge0
Complexity1200
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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