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Noradrenaline (Norepinephrine) Impurity 142

CAT: 1299-RM-N153042-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-N153042-01Size:10 mg
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CAS Number
144078-08-0
Synonyms
(2S,3S,4R,4aS,4bS,5R,7R,8aR,9R,10aS) -2,9-diacetoxy-3,8a-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-7-vinyltetradecahydrophenanthrene-4,5-diyl dibenzoate
Molecular Formula
C38H44O11
Molecular Weight
676.76
Target Alternative Name
Noradrenaline (Norepinephrine)

Chemical Information

orthosiphol B

orthosiphol B has been reported in Orthosiphon aristatus with data available.

CAS Number144078-08-0
PubChem CID15385859
IUPAC Name[(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7,10-diacetyloxy-5-benzoyloxy-2-ethenyl-6,10a-dihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
Molecular FormulaC38H44O11
Molecular Weight676.7
XLogP5.3
Topological Polar Surface Area163
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count11
Heavy Atom Count49
Formal Charge0
Complexity1330
SMILES
CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@](C[C@H]3OC(=O)C4=CC=CC=C4)(C)C=C)O)([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)O)OC(=O)C5=CC=CC=C5)C
InChI
InChI=1S/C38H44O11/c1-8-36(6)20-25(48-32(42)23-15-11-9-12-16-23)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)30(47-22(3)40)28(41)31(37)49-33(43)24-17-13-10-14-18-24/h8-18,25-31,41,45H,1,19-20H2,2-7H3/t25-,26+,27-,28+,29-,30-,31+,36+,37+,38+/m1/s1
InChIKey
BXKNTIMTKVZYDP-OFUWLHILSA-N
Chemical Structure
2D Structure
2D structure of orthosiphol B
CAS: 144078-08-0
CID: 15385859
Formula: C38H44O11
MW: 676.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight676.7
XLogP35.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count11
Exact Mass676.28836222
Monoisotopic Mass676.28836222
Topological Polar Surface Area163 Ų
Heavy Atom Count49
Formal Charge0
Complexity1330
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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