Wilforgine

Catalog Number	ACM37239477-1
CAS Number	37239-47-7
Synonyms	8α-Acetoxy-O2-(furan-3-carbonyl)-O2-deacetyl-8-deoxo-evonimine
IUPAC Name	[(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] furan-3-carboxylate
Molecular Weight	857.81
Molecular Formula	C41H47NO19
Canonical SMILES	O=C(C)OCC(C1OC(C)=O)(C(C(OC(C2=COC=C2)=O)C3OC(C4C)=O)OC(C)=O)C(OC(C)(COC(C(C=CC=N5)=C5CC4)=O)C6C1OC(C)=O)(C3(O)C)C6OC(C)=O
InChI	InChI=1S/C41H47NO19/c1-19-11-12-27-26(10-9-14-42-27)37(50)54-17-38(7)28-29(55-21(3)44)33(57-23(5)46)40(18-53-20(2)43)34(58-24(6)47)30(59-36(49)25-13-15-52-16-25)32(60-35(19)48)39(8,51)41(40,61-38)31(28)56-22(4)45/h9-10,13-16,19,28-34,51H,11-12,17-18H2,1-8H3/t19?,28-,29-,30+,31-,32+,33-,34+,38+,39?,40-,41+/m1/s1
InChI Key	QFIYSPKZWOALMZ-YHQLYFKISA-N
Boiling Point	859.9±65.0 °C
Melting Point	211 °C
Purity	99%+
Density	1.43 g/ml
Appearance	White to off-white solid
Storage	4 °C, Protect from light In solvent: -80 °C, 6 months; -20 °C, 1 month (Protect from light)
Complexity	1790
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	10
Exact Mass	857.27422827
Heavy Atom Count	61
Hydrogen Bond Acceptor Count	20
Hydrogen Bond Donor Count	1
Isomeric SMILES	CC1CCC2=C(C=CC=N2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H](C([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=COC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
Monoisotopic Mass	857.27422827
PhysicalState	Powder
Rotatable Bond Count	14
Topological Polar Surface Area	266 Ų

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