BAMBERMYCIN

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PP922A42V2
EPA CompTox DTXSID90891348

Structure

InChI Key PERZMHJGZKHNGU-JGYWJTCASA-N
Smiles C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](OP(O)(=O)OC[C@@H](OCC=C(/C)CCC=CC(C)(C)CCC(=C)CC=C(/C)CCC=C(C)C)C(O)=O)O[C@H](C(O)=O)[C@@](C)(O)[C@@H]3OC(N)=O)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(=O)NC1=C(O)CCC1=O
InChI
InChI=1S/C69H107N4O35P/c1-30(2)15-14-17-31(3)18-19-33(5)22-25-68(9,10)24-13-12-16-32(4)23-26-96-41(60(88)89)29-98-109(94,95)108-66-56(57(107-67(70)92)69(11,93)58(106-66)61(90)91)105-63-44(72-36(8)76)47(81)54(40(101-63)28-97-64-51(85)48(82)45(79)39(27-74)100-64)103-62-43(71-35(7)75)46(80)53(34(6)99-62)102-65-52(86)49(83)50(84)55(104-65)59(87)73-42-37(77)20-21-38(42)78/h13,15,18,23-24,34,39-41,43-58,62-66,74,77,79-86,93H,5,12,14,16-17,19-22,25-29H2,1-4,6-11H3,(H2,70,92)(H,71,75)(H,72,76)(H,73,87)(H,88,89)(H,90,91)(H,94,95)/b24-13+,31-18+,32-23+/t34-,39-,40-,41-,43-,44-,45-,46-,47-,48+,49+,50-,51-,52-,53-,54-,55+,56-,57-,58-,62+,63+,64-,65-,66-,69+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C69H107N4O35P1
Molecular Weight 1582.65
AlogP 1.51
Hydrogen Bond Acceptor 32.0
Hydrogen Bond Donor 19.0
Number of Rotational Bond 37.0
Polar Surface Area 613.34
Heavy Atoms 109.0

Cross References

Resources Reference
CAS NUMBER 11015-37-5
NORMAN SUSDAT
FDA SRS PP922A42V2
PubChem 11953887
ChemSpider 10128186.0
CONTENTS