Structure database (LMSD)

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LM IDLMPR0104230002
Common NameBrianthein X
Systematic Name9β,12α-diacetoxy-6α-chloro-13α,14α-epoxy-2-hydroxy-3,5(16)-briaradiene-18,7-
olide
Synonyms-
Exact Mass
498.1657 (neutral)    Calculate m/z:
FormulaC24H31ClO9
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Briarane diterpenoids [PR010423]
PubChem CID21669868
InChIKeySQFDHRRACIGPRZ-FQVMMOEUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C24H31ClO9/c1-9-7-8-14(28)23(6)15(10(2)17(31-12(4)26)18-21(23)33-18)19(32-13(5)27)24(30)11(3)22(29)34-20(24)16(9)25/h7-8,10-11,14-21,28,30H,1H2,2-6H3/b8-7-/t10-,11+,14+,15-,16+,17+,18+,19+,20+,21+,23-,24-/m1/s1
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SMILES
[C@@H]12O[C@@H]1[C@@]1(C)[C@@]([H])([C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@@H](Cl)C(=C)C=C[C@@H]1O)[C@@H](C)[C@@H]2OC(=O)C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
455.44Topological Polar
Surface Area
133.96Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
9
 logP3.57Molar
Refractivity
122.55