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Synopsis

Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as:
Molecular Formula
C56H64N2O12
Molecular Weight
957.1  g/mol
InChI Key
RKWZCURKZLRBRV-UBVQNZSKSA-N

Bilberry
1 2D Structure

Bilberry

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[(2S,3S,4S,6S)-6-[2-[(E)-but-2-en-2-yl]-8-[(2R,4R,5S,6R)-4-(dimethylamino)-6-methyl-5-phenylmethoxyoxan-2-yl]-11-hydroxy-7,12-dimethoxy-5-methyl-4-oxonaphtho[2,3-h]chromen-10-yl]-2,4-dimethyl-4-(phenylmethoxycarbonylamino)oxan-3-yl] acetate
2.1.2 InChI
InChI=1S/C56H64N2O12/c1-12-30(2)42-26-41(60)45-31(3)23-39-47(53(45)70-42)52(64-11)48-46(51(39)63-10)37(43-25-40(58(8)9)50(32(4)67-43)65-28-35-19-15-13-16-20-35)24-38(49(48)61)44-27-56(7,54(33(5)68-44)69-34(6)59)57-55(62)66-29-36-21-17-14-18-22-36/h12-24,26,32-33,40,43-44,50,54,61H,25,27-29H2,1-11H3,(H,57,62)/b30-12+/t32-,33+,40-,43-,44+,50-,54-,56+/m1/s1
2.1.3 InChI Key
RKWZCURKZLRBRV-UBVQNZSKSA-N
2.1.4 Canonical SMILES
CC=C(C)C1=CC(=O)C2=C(O1)C3=C(C=C2C)C(=C4C(=CC(=C(C4=C3OC)O)C5CC(C(C(O5)C)OC(=O)C)(C)NC(=O)OCC6=CC=CC=C6)C7CC(C(C(O7)C)OCC8=CC=CC=C8)N(C)C)OC
2.1.5 Isomeric SMILES
C/C=C(\C)/C1=CC(=O)C2=C(O1)C3=C(C=C2C)C(=C4C(=CC(=C(C4=C3OC)O)[C@@H]5C[C@]([C@@H]([C@@H](O5)C)OC(=O)C)(C)NC(=O)OCC6=CC=CC=C6)[C@H]7C[C@H]([C@@H]([C@H](O7)C)OCC8=CC=CC=C8)N(C)C)OC
2.2 Create Date
2011-02-14
3 Chemical and Physical Properties
Molecular Weight 957.1 g/mol
Molecular Formula C56H64N2O12
XLogP39.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count15
Exact Mass956.44592548 g/mol
Monoisotopic Mass956.44592548 g/mol
Topological Polar Surface Area161 Ų
Heavy Atom Count70
Formal Charge0
Complexity1860
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

REF. STANDARDS & IMPURITIES

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