PENGITOXIN

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 15RPL803R9
EPA CompTox DTXSID30222713

Structure

InChI Key JDYLJSDIEBHXPO-ALNZGLKXSA-N
Smiles O=C1OCC(=C1)C2C(OC(=O)C)CC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(OC(=O)C)C(OC(=O)C)C8)C(OC(=O)C)C7)C(OC(=O)C)C6)CCC5(C)C4CCC23C
InChI
InChI=1/C51H74O19/c1-24-46(67-31(8)56)37(63-27(4)52)20-43(61-24)69-48-26(3)62-44(21-39(48)65-29(6)54)70-47-25(2)60-42(19-38(47)64-28(5)53)68-34-13-15-49(9)33(18-34)11-12-36-35(49)14-16-50(10)45(32-17-41(57)59-23-32)40(66-30(7)55)22-51(36,50)58/h17,24-26,33-40,42-48,58H,11-16,18-23H2,1-10H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C51H74O19
Molecular Weight 990.48
AlogP 5.07
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 233.41
Heavy Atoms 70.0

Cross References

Resources Reference
CAS NUMBER 7242-04-8
NORMAN SUSDAT
FDA SRS 15RPL803R9
PubChem 20055093
CONTENTS