3-Beta-isodihydrocadambine 4-oxide

Catalog Number	ACM1092371180
CAS Number	1092371-18-0
Synonyms	3β-Isodihydrocadambine 4-oxide
Molecular Weight	562.6
InChI	InChI=1S/C27H34N2O11/c1-37-25(35)15-11-38-26(40-27-24(34)23(33)22(32)19(10-31)39-27)20-14(15)8-17-21-13(6-7-29(17,36)18(20)9-30)12-4-2-3-5-16(12)28-21/h2-5,11,14,17-20,22-24,26-28,30-34H,6-10H2,1H3/t14-,17+,18+,19-,20+,22-,23+,24-,26+,27+,29/m1/s1
InChI Key	NVUHVENKCFNJQW-GDPYHQKMSA-N
Purity	90%+
Complexity	984
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	10
Exact Mass	562.2162599
Heavy Atom Count	40
Hydrogen Bond Acceptor Count	11
Hydrogen Bond Donor Count	6
Isomeric SMILES	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]3C4=C(CC[N+]3([C@H]2CO)[O-])C5=CC=CC=C5N4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Monoisotopic Mass	562.2162599
PhysicalState	Powder
Rotatable Bond Count	6
Topological Polar Surface Area	189 Ų

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