RIFAMYCIN, 4-O-(CARBOXYMETHYL)-1-DEOXY-1,4-DIHYDRO-4-HYDROXY-1-OXO-, ?-LACTONE

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

Structure

InChI Key WHLKDIFNJRFDCY-KDKXTHNWSA-N
Smiles CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(=CC5(OCC(=O)O5)c4c3C2=O)NC(=O)C(=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)/C
InChI
InChI=1S/C39H47NO14/c1-17-11-10-12-18(2)37(48)40-24-15-39(51-16-26(42)53-39)29-27(33(24)46)32(45)22(6)35-28(29)36(47)38(8,54-35)50-14-13-25(49-9)19(3)34(52-23(7)41)21(5)31(44)20(4)30(17)43/h10-14,17,19-21,25,30-31,34,43-45H,15-16H2,1-9H3/t17-,19+,20+,21+,25-,30-,31+,34+,38-,39?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H47N1O14
Molecular Weight 753.3
AlogP 3.53
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 213.78
Heavy Atoms 54.0

Cross References

Resources Reference
CAS NUMBER 14487-05-9
NORMAN SUSDAT
CONTENTS