Bilberry

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₅₆H₆₄N₂O₁₂

Molecular Weight

957.1 g/mol

InChI Key

RKWZCURKZLRBRV-UBVQNZSKSA-N

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 Formula	C₅₆H₆₄N₂O₁₂
Molecular Weight	957.1 g/mol
XLogP3	9.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	15
Exact Mass	956.44592548 g/mol
Monoisotopic Mass	956.44592548 g/mol
Topological Polar Surface Area	161 Å²
Heavy Atom Count	70
Formal Charge	0
Complexity	1860
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1