PLATYCODIN D

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CWJ06TA2GI

Structure

InChI Key CYBWUNOAQPMRBA-NDTOZIJESA-N
Smiles C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2OC(=O)[C@]34CCC(C)(C)C[C@H]3C5=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(CO)(CO)[C@@H]7CC[C@@]6(C)[C@]5(C)C[C@H]4O)[C@H](O)[C@H](O)[C@H]1O[C@@H]9OC[C@@H](O)[C@H](O[C@@H]%10OC[C@](O)(CO)[C@H]%10O)[C@H]9O
InChI
InChI=1S/C57H92O28/c1-23-40(81-45-39(72)41(28(64)18-76-45)82-49-43(73)56(75,21-61)22-78-49)36(69)38(71)46(79-23)83-42-33(66)27(63)17-77-48(42)85-50(74)57-12-11-51(2,3)13-25(57)24-7-8-30-52(4)14-26(62)44(84-47-37(70)35(68)34(67)29(16-58)80-47)55(19-59,20-60)31(52)9-10-53(30,5)54(24,6)15-32(57)65/h7,23,25-49,58-73,75H,8-22H2,1-6H3/t23-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,52+,53+,54+,56+,57+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C57H92O28
Molecular Weight 1224.58
AlogP -5.38
Hydrogen Bond Acceptor 28.0
Hydrogen Bond Donor 17.0
Number of Rotational Bond 14.0
Polar Surface Area 453.28
Heavy Atoms 85.0

Cross References

Resources Reference
CAS NUMBER 58479-68-8
NORMAN SUSDAT
FDA SRS CWJ06TA2GI
CONTENTS