Structure database (LMSD)

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LM IDLMPR0106040002
Common Name(-)-Helvolic acid
Systematic Name(-)-6β,16β-diacetoxy-3,7-dioxofusida-17(20)Z,24-diene-21-oic acid
Synonyms-
Exact Mass
568.3400 (neutral)    Calculate m/z:
FormulaC34H48O7
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Prostostane and fusidane triterpenoids [PR010604]
PubChem CID42608286
InChIKeyBDLPFMCATMEQHF-JBKKMLQISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C34H48O7/c1-18(2)10-9-11-22(31(39)40)28-24-12-13-27-32(6)15-14-25(37)20
(4)29(32)23(16-19(3)35)30(38)34(27,8)33(24,7)17-26(28)41-21(5)36/h10,20,23-24,26
-27,29H,9,11-17H2,1-8H3,(H,39,40)/b28-22-/t20-,23+,24+,26+,27+,29-,32-,33+,34-/m
1/s1
SMILESC1C[C@]2(C)[C@]3([H])CC[C@@]4([H])/C(=C(\CC/C=C(\C)/C)/C(=O)O)/[C@@H](OC(C)=O)C[
C@]4(C)[C@@]3(C)C(=O)[C@@H](CC(=O)C)[C@@]2([H])[C@H](C)C1=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms41Rings4Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
590.37Topological Polar
Surface Area
114.81Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
7
 logP6.57Molar
Refractivity
155.23