Structure database (LMSD)

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LM IDLMPR0105060005
Common Name16-O-deacetyl-16-epi-scalarolbutenolide
Systematic Name(4S,5aS,5bR,7aS,11aS,11bR,13R,13aR,13bS)-4,13-dihydroxy-5b,8,8,11a,13a-
pentamethyl-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-
hexadecahydrochryseno[1,2-b]furan-2(4H)-one
SynonymsHyrtios sesterterpene 1
Exact Mass
402.2770 (neutral)    Calculate m/z:
FormulaC25H38O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC25 isoprenoids (sesterterpenes) [PR0105]
PubChem CID10476244
CHEBI ID66061
InChIKeyWXBIVFTUNMFIEW-BIDUORLQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H38O4/c1-22(2)8-6-9-23(3)16(22)7-10-24(4)17(23)13-19(27)25(5)18(24)1
2-15(26)14-11-20(28)29-21(14)25/h11,15-19,21,26-27H,6-10,12-13H2,1-5H3/t15-,16-,
17+,18-,19+,21-,23-,24+,25+/m0/s1
SMILESC1C[C@@]2([C@@]3([H])C[C@@H](O)[C@@]4(C)[C@]([H])([C@]3(C)CC[C@@]2([H])C(C1)(C)C
)C[C@H](O)C1=CC(=O)O[C@H]41)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings5Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
409.14Topological Polar
Surface Area
68.83Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP5.10Molar
Refractivity
112.40