VINCALEUKOBLASTINE, O4-DEACETYL-, 4-ESTER WITH N,N-DIMETHYLGLYCINE

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII U98D43R3NC

Structure

InChI Key YNSIUGHLISOIRQ-LINLFQKESA-N
Smiles CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)CN(C)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1
InChI
InChI=1S/C48H63N5O9/c1-9-44(57)24-29-25-47(42(55)60-7,38-31(16-20-52(26-29)28-44)30-14-11-12-15-34(30)49-38)33-22-32-35(23-36(33)59-6)51(5)40-46(32)18-21-53-19-13-17-45(10-2,39(46)53)41(48(40,58)43(56)61-8)62-37(54)27-50(3)4/h11-15,17,22-23,29,39-41,49,57-58H,9-10,16,18-21,24-28H2,1-8H3/t29?,39-,40+,41+,44-,45+,46+,47-,48-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H63N5O9
Molecular Weight 853.46
AlogP 3.53
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 157.34
Heavy Atoms 62.0

Cross References

Resources Reference
CAS NUMBER 865-24-7
NORMAN SUSDAT
FDA SRS U98D43R3NC
CONTENTS