PALDIMYCIN B

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3N3B8RVK1J

Structure

InChI Key VBFMBQWGGZGDKY-RNMOKUSESA-N
Smiles C[C@H]1[C@@]([C@H](C[C@@H](O1)O[C@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)C(C(C)SC[C@@H](C(=O)O)NC(=O)C)NC(=S)SC[C@@H](C(=O)O)NC(=O)C)COC(=O)C)[C@]3(CC(=O)C(=C(C3=O)C(=O)O)N)O)O)OC)([C@H](C)OC(=O)C(C)C)O
InChI
InChI=1S/C43H62N4O23S3/c1-15(2)39(60)67-18(5)43(63)17(4)66-27(10-26(43)64-9)69-33-31(52)35(42(62)11-24(51)29(44)28(34(42)53)38(58)59)68-25(12-65-21(8)50)32(33)70-40(61)30(16(3)72-13-22(36(54)55)45-19(6)48)47-41(71)73-14-23(37(56)57)46-20(7)49/h15-18,22-23,25-27,30-33,35,52,62-63H,10-14,44H2,1-9H3,(H,45,48)(H,46,49)(H,47,71)(H,54,55)(H,56,57)(H,58,59)/t16?,17-,18-,22-,23-,25+,26-,27-,30?,31+,32+,33-,35+,42+,43-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H62N4O23S3
Molecular Weight 1098.3
AlogP -0.62
Hydrogen Bond Acceptor 24.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 23.0
Polar Surface Area 426.11
Heavy Atoms 73.0

Cross References

Resources Reference
CAS NUMBER 101411-71-6
NORMAN SUSDAT
FDA SRS 3N3B8RVK1J
PubChem 20055433
ChemSpider 16736845.0
CONTENTS