Structure database (LMSD)

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LM IDLMPK11000009
Common NameCytochalasin H1
Systematic Name-
Synonyms-
Exact Mass
507.2985 (neutral)    Calculate m/z:
FormulaC31H41NO5
CategoryPolyketides [PK]
Main ClassCytochalasins [PK11]
Sub Class-
PubChem CID-
InChIKeyWWRGSXNVSSJVGN-HGXVHBSISA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C31H41NO5/c1-19-11-10-14-24-28(34)21(3)20(2)27-25(17-23-12-8-7-9-13-23)32-29(35)31(24,27)26(37-22(4)33)15-16-30(5,18-19)36-6/h7-10,12-16,19-20,24-28,34H,3,11,17-18H2,1-2,4-6H3,(H,32,35)/b14-10+,16-15+/t19-,20+,24-,25-,26+,27-,28+,30-,31+/m0/s1
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SMILES
[C@@H]1(C)C(=C)[C@@H](O)[C@]2([H])C=CC[C@H](C)C[C@@](C)(OC)C=C[C@@H](OC(=O)C)[C@@]32C(=O)N[C@@H](CC2C=CC=CC=2)[C@]13[H]
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StatusActive
ReferencesCytochalasins from an Australian Marine Sediment-Derived Phomopsis sp. (CMB-M0042F): Acid-Mediated Intramolecular Cycloadditions Enhance Chemical Diversity
J. Org. Chem
DOI: 10.1021/acs.joc.7b01793
PMID: 28831797
Calculated physicochemical properties (?):
 Heavy Atoms37Rings4Aromatic Rings1Rotatable Bonds5
 van der Waals
Molecular Volume
518.35Topological Polar
Surface Area
84.86Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP5.54Molar
Refractivity
145.49