AUREOBASIDIN A

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII VV0USO6I6U
EPA CompTox DTXSID201017531

Structure

InChI Key RLMLFADXHJLPSQ-QKCBWMAHSA-N
Smiles CC[C@@H](C)[C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C)[C@H](C)CC)C(C)(C)O)C)CC(C)C)C(C)C)C
InChI
InChI=1S/C60H92N8O11/c1-17-38(9)46-57(75)65(14)47(36(5)6)52(70)61-42(32-35(3)4)55(73)67(16)50(60(11,12)78)59(77)79-49(39(10)18-2)58(76)66(15)48(37(7)8)53(71)62-43(33-40-26-21-19-22-27-40)54(72)64(13)45(34-41-28-23-20-24-29-41)56(74)68-31-25-30-44(68)51(69)63-46/h19-24,26-29,35-39,42-50,78H,17-18,25,30-34H2,1-16H3,(H,61,70)(H,62,71)(H,63,69)/t38-,39-,42+,43+,44+,45+,46+,47+,48+,49-,50-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C60H92N8O11
Molecular Weight 1100.69
AlogP 6.89
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 13.0
Polar Surface Area 245.85
Heavy Atoms 79.0

Cross References

Resources Reference
CAS NUMBER 127785-64-2
NORMAN SUSDAT
FDA SRS VV0USO6I6U
PubChem 9919816
ChemSpider 8095455.0
CONTENTS