methyl 2-[6-(furan-3-yl)-12,15-dihydroxy-7,11,14-trimethyl-4,16-dioxo-5,18-dioxapentacyclo[10.5.1.111,14.01,10.02,7]nonadecan-19-yl]acetate

C27H34O9 — CID 78158068

IUPACmethyl 2-[6-(furan-3-yl)-12,15-dihydroxy-7,11,14-trimethyl-4,16-dioxo-5,18-dioxapentacyclo[10.5.1.111,14.01,10.02,7]nonadecan-19-yl]acetate
SMILESCOC(=O)CC1C2(C)CC3(O)OC4(CC(=O)C2O)C2CC(=O)OC(c5ccoc5)C2(C)CCC4C13C
InChIInChI=1S/C27H34O9/c1-23-7-5-16-25(3)17(9-19(29)33-4)24(2)13-27(25,32)36-26(16,11-15(28)21(24)31)18(23)10-20(30)35-22(23)14-6-8-34-12-14/h6,8,12,16-18,21-22,31-32H,5,7,9-11,13H2,1-4H3
InChIKeyFGRMZTOWXXCZRL-UHFFFAOYSA-N
MW502.56 g/mol
LogP2.69
Rot. Bonds3

About methyl 2-[6-(furan-3-yl)-12,15-dihydroxy-7,11,14-trimethyl-4,16-dioxo-5,18-dioxapentacyclo[10.5.1.111,14.01,10.02,7]nonadecan-19-yl]acetate

methyl 2-[6-(furan-3-yl)-12,15-dihydroxy-7,11,14-trimethyl-4,16-dioxo-5,18-dioxapentacyclo[10.5.1.111,14.01,10.02,7]nonadecan-19-yl]acetate (PubChem CID 78158068) has the molecular formula C27H34O9 and a molecular weight of 502.56 g/mol. Its IUPAC name is methyl 2-[6-(furan-3-yl)-12,15-dihydroxy-7,11,14-trimethyl-4,16-dioxo-5,18-dioxapentacyclo[10.5.1.111,14.01,10.02,7]nonadecan-19-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(furan-3-yl)-12,15-dihydroxy-7,11,14-trimethyl-4,16-dioxo-5,18-dioxapentacyclo[10.5.1.111,14.01,10.02,7]nonadecan-19-yl]acetate
PubChem CID78158068
Molecular FormulaC27H34O9
Molecular Weight502.56 g/mol
Exact Mass502.22
IUPAC Namemethyl 2-[6-(furan-3-yl)-12,15-dihydroxy-7,11,14-trimethyl-4,16-dioxo-5,18-dioxapentacyclo[10.5.1.111,14.01,10.02,7]nonadecan-19-yl]acetate
SMILESCOC(=O)CC1C2(C)CC3(O)OC4(CC(=O)C2O)C2CC(=O)OC(c5ccoc5)C2(C)CCC4C13C
InChIInChI=1S/C27H34O9/c1-23-7-5-16-25(3)17(9-19(29)33-4)24(2)13-27(25,32)36-26(16,11-15(28)21(24)31)18(23)10-20(30)35-22(23)14-6-8-34-12-14/h6,8,12,16-18,21-22,31-32H,5,7,9-11,13H2,1-4H3
InChIKeyFGRMZTOWXXCZRL-UHFFFAOYSA-N
XLogP2.69
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[6-(furan-3-yl)-12,15-dihydroxy-7,11,14-trimethyl-4,16-dioxo-5,18-dioxapentacyclo[10.5.1.111,14.01,10.02,7]nonadecan-19-yl]acetate with MolForge

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Related Compounds

methyl 2-[(1S,2R,5R,6R,10R,11S,12R,13S,14R,15S,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate
CID 16681018
CID 178037339
CID 178037339
[(2R,4S,5R,9R,10R,13R,14R,15S,16R,18R,19R)-9-(furan-3-yl)-18-hydroxy-15-(2-methoxy-2-oxoethyl)-10,14,16-trimethyl-7-oxo-3,8-dioxahexacyclo[14.2.1.02,4.04,13.05,10.014,18]nonadecan-19-yl] 2-methylprop-2-enoate
CID 57333558
[(1S,2S,6S,7R,10S,11R,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(3-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] 3-methylbutanoate
CID 162954249
[(1S,2R,4S,5R,9R,10R,13R,14S,15S,17S)-9-(furan-3-yl)-1-hydroxy-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] (E)-but-2-enoate
CID 73346324
methyl 2-[14-acetyloxy-6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-12-yl]-2-hydroxyacetate
CID 163023532
methyl 2-[16,22-diacetyloxy-5-(furan-3-yl)-15-hydroxy-4,12,17,19-tetramethyl-7-oxo-6,11,13,20-tetraoxahexacyclo[10.7.1.110,15.117,19.01,10.04,9]docosan-18-yl]acetate
CID 178037346
[(1S,2R,6R,7R,10R,11S,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] (2R)-2-methylbutanoate
CID 162929740
[(1S,2R,6R,7R,10R,11S,12S,14S,15S,16R,18R)-14-acetyloxy-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-18-yl] (2R)-2-methylbutanoate
CID 162858686
[6-(furan-3-yl)-18-hydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-11-en-14-yl] 2-methylbut-2-enoate
CID 163116319
[9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate
CID 163107159
methyl (2S)-2-acetyloxy-2-[(1R,2S,5R,6S,10S,11S,12R,13S,14R,15S,17R,18R)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate
CID 162989171

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(furan-3-yl)-12,15-dihydroxy-7,11,14-trimethyl-4,16-dioxo-5,18-dioxapentacyclo[10.5.1.111,14.01,10.02,7]nonadecan-19-yl]acetate?
The IUPAC name of methyl 2-[6-(furan-3-yl)-12,15-dihydroxy-7,11,14-trimethyl-4,16-dioxo-5,18-dioxapentacyclo[10.5.1.111,14.01,10.02,7]nonadecan-19-yl]acetate (CID 78158068) is methyl 2-[6-(furan-3-yl)-12,15-dihydroxy-7,11,14-trimethyl-4,16-dioxo-5,18-dioxapentacyclo[10.5.1.111,14.01,10.02,7]nonadecan-19-yl]acetate.
What is the SMILES notation for methyl 2-[6-(furan-3-yl)-12,15-dihydroxy-7,11,14-trimethyl-4,16-dioxo-5,18-dioxapentacyclo[10.5.1.111,14.01,10.02,7]nonadecan-19-yl]acetate?
The canonical SMILES for methyl 2-[6-(furan-3-yl)-12,15-dihydroxy-7,11,14-trimethyl-4,16-dioxo-5,18-dioxapentacyclo[10.5.1.111,14.01,10.02,7]nonadecan-19-yl]acetate is COC(=O)CC1C2(C)CC3(O)OC4(CC(=O)C2O)C2CC(=O)OC(c5ccoc5)C2(C)CCC4C13C.
What is the InChIKey of methyl 2-[6-(furan-3-yl)-12,15-dihydroxy-7,11,14-trimethyl-4,16-dioxo-5,18-dioxapentacyclo[10.5.1.111,14.01,10.02,7]nonadecan-19-yl]acetate?
The InChIKey is FGRMZTOWXXCZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O9/c1-23-7-5-16-25(3)17(9-19(29)33-4)24(2)13-27(25,32)36-26(16,11-15(28)21(24)31)18(23)10-20(30)35-22(23)14-6-8-34-12-14/h6,8,12,16-18,21-22,31-32H,5,7,9-11,13H2,1-4H3.
What are the key properties of methyl 2-[6-(furan-3-yl)-12,15-dihydroxy-7,11,14-trimethyl-4,16-dioxo-5,18-dioxapentacyclo[10.5.1.111,14.01,10.02,7]nonadecan-19-yl]acetate?
methyl 2-[6-(furan-3-yl)-12,15-dihydroxy-7,11,14-trimethyl-4,16-dioxo-5,18-dioxapentacyclo[10.5.1.111,14.01,10.02,7]nonadecan-19-yl]acetate has a molecular weight of 502.56 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(furan-3-yl)-12,15-dihydroxy-7,11,14-trimethyl-4,16-dioxo-5,18-dioxapentacyclo[10.5.1.111,14.01,10.02,7]nonadecan-19-yl]acetate is sourced from PubChem (CID 78158068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).