[(1S,2S,3R,9R,13R,16R,18R,19R)-3,18-dihydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate

C24H36O7 — CID 22832358

IUPAC[(1S,2S,3R,9R,13R,16R,18R,19R)-3,18-dihydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate
SMILESCCCC(=O)O[C@@H]1[C@H](O)C2C(C)(C)CCC[C@]2(C)C2CC[C@H]3C(=O)O[C@H]4O[C@@H](O)[C@]21[C@H]43
InChIInChI=1S/C24H36O7/c1-5-7-14(25)29-18-16(26)17-22(2,3)10-6-11-23(17,4)13-9-8-12-15-20(30-19(12)27)31-21(28)24(13,15)18/h12-13,15-18,20-21,26,28H,5-11H2,1-4H3/t12-,13?,15+,16-,17?,18-,20+,21-,23-,24+/m1/s1
InChIKeyIDYOPZOUOCVSCT-GRQOEOTMSA-N
MW436.55 g/mol
LogP2.77
Rot. Bonds3

About [(1S,2S,3R,9R,13R,16R,18R,19R)-3,18-dihydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate

[(1S,2S,3R,9R,13R,16R,18R,19R)-3,18-dihydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate (PubChem CID 22832358) has the molecular formula C24H36O7 and a molecular weight of 436.55 g/mol. Its IUPAC name is [(1S,2S,3R,9R,13R,16R,18R,19R)-3,18-dihydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate.

Molecular Properties

Compound Name[(1S,2S,3R,9R,13R,16R,18R,19R)-3,18-dihydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate
PubChem CID22832358
Molecular FormulaC24H36O7
Molecular Weight436.55 g/mol
Exact Mass436.25
IUPAC Name[(1S,2S,3R,9R,13R,16R,18R,19R)-3,18-dihydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate
SMILESCCCC(=O)O[C@@H]1[C@H](O)C2C(C)(C)CCC[C@]2(C)C2CC[C@H]3C(=O)O[C@H]4O[C@@H](O)[C@]21[C@H]43
InChIInChI=1S/C24H36O7/c1-5-7-14(25)29-18-16(26)17-22(2,3)10-6-11-23(17,4)13-9-8-12-15-20(30-19(12)27)31-21(28)24(13,15)18/h12-13,15-18,20-21,26,28H,5-11H2,1-4H3/t12-,13?,15+,16-,17?,18-,20+,21-,23-,24+/m1/s1
InChIKeyIDYOPZOUOCVSCT-GRQOEOTMSA-N
XLogP2.77
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,2S,3R,9R,13R,16R,18R,19R)-3,18-dihydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate with MolForge

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Related Compounds

[(1S,2S,3R,4S,9R,10R,13R,16R,19R)-3-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate
CID 22832373
[(1S,4S,9S,10R,13S,18R,19R)-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate
CID 101156195
[(1S,4S,9S,10R,13R,16R,18R,19R)-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate
CID 162926171
methyl (1R,2S,3R,4S,9R,10R,13R,14R)-2-acetyloxy-3-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate
CID 15818338
[(1S,9R,13R,18R,19R)-9-formyl-5,5-dimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate
CID 163109278
(1S,4S,9S,10R,13S,18R,19R)-18-methoxy-5,5,9-trimethyl-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-14-one
CID 101156196
(1R,2R,5S,7R,8R,9S,10S,11R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one
CID 6410789
bis[(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanedioate
CID 162858249
(6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3,5,6,6a,8,9,10,10b-octahydro-2H-benzo[f]chromen-5-yl) acetate
CID 153379150
[(4S,9R,17R)-15-hydroxy-5,5,9-trimethyl-14-methylidene-6,16-dioxo-2-pentacyclo[11.3.1.01,10.04,9.015,17]heptadecanyl] butanoate
CID 163978970
[(4aR,8aS)-5,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] butanoate
CID 18604130
(1R,3aR,5aS,9aS,9bS)-1-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 12990582

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,9R,13R,16R,18R,19R)-3,18-dihydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate?
The IUPAC name of [(1S,2S,3R,9R,13R,16R,18R,19R)-3,18-dihydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate (CID 22832358) is [(1S,2S,3R,9R,13R,16R,18R,19R)-3,18-dihydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate.
What is the SMILES notation for [(1S,2S,3R,9R,13R,16R,18R,19R)-3,18-dihydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate?
The canonical SMILES for [(1S,2S,3R,9R,13R,16R,18R,19R)-3,18-dihydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate is CCCC(=O)O[C@@H]1[C@H](O)C2C(C)(C)CCC[C@]2(C)C2CC[C@H]3C(=O)O[C@H]4O[C@@H](O)[C@]21[C@H]43.
What is the InChIKey of [(1S,2S,3R,9R,13R,16R,18R,19R)-3,18-dihydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate?
The InChIKey is IDYOPZOUOCVSCT-GRQOEOTMSA-N. The full InChI is InChI=1S/C24H36O7/c1-5-7-14(25)29-18-16(26)17-22(2,3)10-6-11-23(17,4)13-9-8-12-15-20(30-19(12)27)31-21(28)24(13,15)18/h12-13,15-18,20-21,26,28H,5-11H2,1-4H3/t12-,13?,15+,16-,17?,18-,20+,21-,23-,24+/m1/s1.
What are the key properties of [(1S,2S,3R,9R,13R,16R,18R,19R)-3,18-dihydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate?
[(1S,2S,3R,9R,13R,16R,18R,19R)-3,18-dihydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate has a molecular weight of 436.55 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,9R,13R,16R,18R,19R)-3,18-dihydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate is sourced from PubChem (CID 22832358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).