CHAETOGLOBOSIN A

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Keyword(s): Natural Toxins
Molecule Category Free-form
UNII 73AYL68TNX
EPA CompTox DTXSID20891790

Structure

InChI Key OUMWCYMRLMEZJH-VOXRAUTJSA-N
Smiles C[C@H]1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C
InChI
InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37H,8,15H2,1-4H3,(H,34,38)/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,27-,28+,29-,31+,32+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H36N2O5
Molecular Weight 528.26
AlogP 4.67
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 115.28
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 50335-03-0
NORMAN SUSDAT
FDA SRS 73AYL68TNX
PubChem 6438437
ChemSpider 4942914.0
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