Structure database (LMSD)

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LM IDLMPR0104230003
Common Name(-)-Solenolide A
Systematic Name-
Synonyms-
Exact Mass
554.2283 (neutral)    Calculate m/z:
FormulaC28H39ClO9
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Briarane diterpenoids [PR010423]
PubChem CID42608235
InChIKeyZHRQZDUCHNCZES-FFZNZPEOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H39ClO9/c1-7-8-9-10-18(31)36-21-14(3)19-23(32)28(34)15(4)26(33)38-24(28)20(29)13(2)11-12-17(35-16(5)30)27(19,6)25-22(21)37-25/h11-12,14-15,17,19-25,32,34H,2,7-10H2,1,3-6H3/b12-11-/t14-,15+,17+,19-,20+,21+,22+,23+,24+,25+,27-,28-/m1/s1
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SMILES
[C@@H]12O[C@@H]1[C@@]1(C)[C@@]([H])([C@H](O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@@H](Cl)C(=C)C=C[C@@H]1OC(=O)C)[C@@H](C)[C@@H]2OC(=O)CCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms38Rings4Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
524.64Topological Polar
Surface Area
133.96Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
9
 logP5.13Molar
Refractivity
141.02