AMPHOMYCIN

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4P63B997RT
EPA CompTox DTXSID101017657

Structure

InChI Key WAFOSUDOWLQGBG-NUZIGYSUSA-N
Smiles O=C([C@@H]1N(CCCC1)C([C@@](NC([C@@H](NC(C/C=CCCCCCC(CC)C)=O)CC(O)=O)=O)([C@H](NC([C@@H]2CCCN2C([C@@H](NC([C@@]([H])([C@H](N)C)N3)=O)C(C)C)=O)=O)C)[H])=O)N[C@@]([C@@H](C(O)=O)C)(C(N[C@H](C(NCC(N[C@@H](CC(O)=O)C(NCC3=O)=O)=O)=O)CC(O)=O)=O)[H]
InChI
InChI=1S/C58H91N13O20/c1-8-30(4)18-13-11-9-10-12-14-21-39(72)63-36(26-44(79)80)51(83)69-48-33(7)62-52(84)38-20-17-23-71(38)56(88)45(29(2)3)67-55(87)47(32(6)59)66-41(74)28-61-49(81)34(24-42(75)76)64-40(73)27-60-50(82)35(25-43(77)78)65-54(86)46(31(5)58(90)91)68-53(85)37-19-15-16-22-70(37)57(48)89/h12,14,29-38,45-48H,8-11,13,15-28,59H2,1-7H3,(H,60,82)(H,61,81)(H,62,84)(H,63,72)(H,64,73)(H,65,86)(H,66,74)(H,67,87)(H,68,85)(H,69,83)(H,75,76)(H,77,78)(H,79,80)(H,90,91)/b14-12-/t30?,31-,32+,33+,34-,35-,36-,37+,38-,45-,46-,47+,48-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C58H91N13O20
Molecular Weight 1289.65
AlogP 5.0
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 15.0
Number of Rotational Bond 22.0
Polar Surface Area 541.74
Heavy Atoms 91.0

Cross References

Resources Reference
CAS NUMBER 1402-82-0
NORMAN SUSDAT
FDA SRS 4P63B997RT
ChemSpider 4572450.0
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