Structure database (LMSD)

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LM IDLMPK11000011
Common NameCytochalasin H2
Systematic Name-
Synonyms-
Exact Mass
465.2879 (neutral)    Calculate m/z:
FormulaC29H39NO4
CategoryPolyketides [PK]
Main ClassCytochalasins [PK11]
Sub Class-
PubChem CID-
InChIKeyDUYYCMGEIIWSFW-LHQQDTEMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H39NO4/c1-15-11-16(2)13-22(34-5)23-20(12-15)27(32)29-24(17(3)18(4)26(31)25(23)29)21(30-28(29)33)14-19-9-7-6-8-10-19/h6-10,12,16-17,20-27,31-32H,4,11,13-14H2,1-3,5H3,(H,30,33)/b15-12-/t16-,17-,20+,21+,22-,23-,24+,25+,26-,27-,29-/m1/s1
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SMILES
[C@@H]1(C)C(=C)[C@@H](O)[C@]2([H])[C@]3([H])[C@]([H])(C=C(C)C[C@@H](C)C[C@H]3OC)[C@@H](O)[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 Atoms34Rings5Aromatic Rings1Rotatable Bonds3
 van der Waals
Molecular Volume
467.88Topological Polar
Surface Area
78.79Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP4.66Molar
Refractivity
133.79