DIHYDROSOMATOSTATIN

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

Structure

InChI Key XWJDVNOOYSANGI-ATOGVRKGSA-N
Smiles C[C@H](N)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc5ccccc5)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(O)=O
InChI
InChI=1S/C76H106N18O19S2/c1-41(79)64(100)82-37-61(99)83-58(39-114)73(109)85-50(27-15-17-29-77)65(101)89-56(35-60(80)98)70(106)87-52(31-44-19-7-4-8-20-44)67(103)86-53(32-45-21-9-5-10-22-45)68(104)88-55(34-47-36-81-49-26-14-13-25-48(47)49)69(105)84-51(28-16-18-30-78)66(102)93-62(42(2)96)74(110)90-54(33-46-23-11-6-12-24-46)71(107)94-63(43(3)97)75(111)91-57(38-95)72(108)92-59(40-115)76(112)113/h4-14,19-26,36,41-43,50-59,62-63,81,95-97,114-115H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42+,43+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C76H106N18O19S2
Molecular Weight 1638.73
AlogP 6.52
Hydrogen Bond Acceptor 23.0
Hydrogen Bond Donor 25.0
Number of Rotational Bond 50.0
Polar Surface Area 659.59
Heavy Atoms 115.0

Cross References

Resources Reference
CAS NUMBER 40958-31-4
NORMAN SUSDAT
CONTENTS