SDZ CO 611

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 398F0EG823

Structure

InChI Key FYSDQQZUTAKKQX-CULBQIHKSA-N
Smiles C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC[C@@]3(O)OC[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O)C(=O)N[C@@H](Cc5ccccc5)C(=O)N[C@H](Cc6c[nH]c7ccccc67)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChI
InChI=1S/C61H86N10O20S2/c1-31(74)42(25-72)68-58(86)44-29-93-92-28-43(69-54(82)39(21-33-13-5-3-6-14-33)64-30-61(88)52(80)51(45(76)27-89-61)91-60-50(79)49(78)48(77)46(26-73)90-60)57(85)66-40(22-34-15-7-4-8-16-34)55(83)67-41(23-35-24-63-37-18-10-9-17-36(35)37)56(84)65-38(19-11-12-20-62)53(81)71-47(32(2)75)59(87)70-44/h3-10,13-18,24,31-32,38-52,60,63-64,72-80,88H,11-12,19-23,25-30,62H2,1-2H3,(H,65,84)(H,66,85)(H,67,83)(H,68,86)(H,69,82)(H,70,87)(H,71,81)/t31-,32-,38+,39-,40+,41-,42-,43+,44+,45-,46-,47+,48-,49+,50-,51-,52+,60-,61-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C61H86N10O20S2
Molecular Weight 1342.55
AlogP 0.33
Hydrogen Bond Acceptor 24.0
Hydrogen Bond Donor 20.0
Number of Rotational Bond 23.0
Polar Surface Area 511.96
Heavy Atoms 93.0

Cross References

Resources Reference
CAS NUMBER 119719-11-8
NORMAN SUSDAT
FDA SRS 398F0EG823
CONTENTS