PROTODIOSCIN

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII D0LC3PH24P

Structure

InChI Key LVTJOONKWUXEFR-UEZXSUPNSA-N
Smiles C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O
InChI
InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21+,22+,23+,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+,50+,51-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C51H84O22
Molecular Weight 1048.55
AlogP -1.98
Hydrogen Bond Acceptor 22.0
Hydrogen Bond Donor 13.0
Number of Rotational Bond 14.0
Polar Surface Area 346.06
Heavy Atoms 73.0

Cross References

Resources Reference
CAS NUMBER 55056-80-9
NORMAN SUSDAT
FDA SRS D0LC3PH24P
CONTENTS