Structure database (LMSD)

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LM IDLMPK11000007
Common NameCytochalasin H
Systematic Name-
Synonyms-
Exact Mass
493.2828 (neutral)    Calculate m/z:
FormulaC30H39NO5
CategoryPolyketides [PK]
Main ClassCytochalasins [PK11]
Sub Class-
PubChem CID-
InChIKeyNAEWXXDGBKTIMN-DNIQSDAFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-15,18-19,23-27,33,35H,3,10,16-17H2,1-2,4-5H3,(H,31,34)/b13-9+,15-14+/t18-,19+,23-,24-,25-,26-,27+,29-,30+/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)(O)C=C[C@H](OC(C)=O)[C@@]32C(=O)N[C@@H](CC2C=CC=CC=2)[C@]13[H]
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StatusActive
ReferencesSix new 10-pheynl-[11]cytochalasans, cytochalasins N - S from phomopsis SP.
tetrahedron 1989
DOI: 10.1016/S0040-4020(01)83434-7
Calculated physicochemical properties (?):
 Heavy Atoms36Rings4Aromatic Rings1Rotatable Bonds4
 van der Waals
Molecular Volume
501.05Topological Polar
Surface Area
95.86Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP4.88Molar
Refractivity
140.70