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S55746

CAT: 0926-YHC52591-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-YHC52591-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1448525-91-4
Smiles
Cl.Oc1ccc (cc1) N (C (=O) c1cc (-c2cc3OCOc3cc2C (=O) N2Cc3ccccc3C[C@H]2CN2CCOCC2) n2CCCCc12) c1ccccc1
Molecular Formula
C43H42N4O6
Molecular Weight
747.28 g/mol
Controlled
No

Chemical Information

S55746 hydrochloride
CAS Number1448525-91-4
PubChem CID71696476
IUPAC NameN-(4-hydroxyphenyl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
Molecular FormulaC43H43ClN4O6
Molecular Weight747.3
Topological Polar Surface Area96.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count54
Formal Charge0
Complexity1250
SMILES
C1CCN2C(=C(C=C2C3=CC4=C(C=C3C(=O)N5CC6=CC=CC=C6C[C@H]5CN7CCOCC7)OCO4)C(=O)N(C8=CC=CC=C8)C9=CC=C(C=C9)O)C1.Cl
InChI
InChI=1S/C43H42N4O6.ClH/c48-34-15-13-32(14-16-34)47(31-10-2-1-3-11-31)43(50)37-23-39(45-17-7-6-12-38(37)45)35-24-40-41(53-28-52-40)25-36(35)42(49)46-26-30-9-5-4-8-29(30)22-33(46)27-44-18-20-51-21-19-44;/h1-5,8-11,13-16,23-25,33,48H,6-7,12,17-22,26-28H2;1H/t33-;/m0./s1
InChIKey
RAUZIGXCAJHBEL-WAQYZQTGSA-N
Chemical Structure
2D Structure
2D structure of S55746 hydrochloride
CAS: 1448525-91-4
CID: 71696476
Formula: C43H43ClN4O6
MW: 747.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight747.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass746.2871128
Monoisotopic Mass746.2871128
Topological Polar Surface Area96.7 Ų
Heavy Atom Count54
Formal Charge0
Complexity1250
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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OR1103281-01S55746 HCl
A18361-100S55746 100mg
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A18361-2S55746 2mg
HY-117288A-01S55746 (hydrochloride)

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