BLEOMYCIN ANALOG

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

Structure

InChI Key VUPBDWQPEOWRQP-SDSCCWNESA-N
Smiles CC(O)C(NC(=O)CC(O)C(C)NC(=O)C(NC(=O)c1nc(nc(N)c1C)C(CC(N)=O)NCC(N)C(N)=O)C(O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]3O)c4[nH]cnc4)C(=O)NC(O[C@@H]5O[C@@H](C)[C@@H](N)[C@@H](O)[C@H]5O)C(O)c6scc(n6)c7scc(n7)C(=O)NCCCC(N)CC(=O)NCCCNCCCCN
InChI
InChI=1S/C68H110N22O27S2/c1-25-42(87-57(89-55(25)74)31(16-38(72)95)81-18-30(71)56(75)105)59(107)88-44(52(32-19-78-24-82-32)114-67-54(48(101)45(98)36(20-91)113-67)115-66-50(103)53(116-68(76)110)46(99)37(21-92)112-66)61(109)83-26(2)35(94)17-40(97)86-43(27(3)93)60(108)90-62(117-65-49(102)47(100)41(73)28(4)111-65)51(104)64-85-34(23-119-64)63-84-33(22-118-63)58(106)80-13-7-9-29(70)15-39(96)79-14-8-12-77-11-6-5-10-69/h19,22-24,26-31,35-37,41,43-54,62,65-67,77,81,91-94,98-104H,5-18,20-21,69-71,73H2,1-4H3,(H2,72,95)(H2,75,105)(H2,76,110)(H,78,82)(H,79,96)(H,80,106)(H,83,109)(H,86,97)(H,88,107)(H,90,108)(H2,74,87,89)/t26?,27?,28-,29?,30?,31?,35?,36-,37+,41+,43?,44?,45+,46+,47+,48-,49+,50-,51?,52?,53-,54-,62?,65-,66+,67+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C68H110N22O27S2
Molecular Weight 1730.74
AlogP -4.4
Hydrogen Bond Acceptor 40.0
Hydrogen Bond Donor 32.0
Number of Rotational Bond 47.0
Polar Surface Area 850.05
Heavy Atoms 119.0

Cross References

Resources Reference
CAS NUMBER 65057-90-1
NORMAN SUSDAT
CONTENTS