methyl 2-[(1R,2R,5R,6R,12R,13R,15R,17R,18R)-13-acetyloxy-12-ethoxy-6-(furan-3-yl)-1,5,15-trimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-18-yl]acetate

C31H38O9 — CID 177453256

IUPACmethyl 2-[(1R,2R,5R,6R,12R,13R,15R,17R,18R)-13-acetyloxy-12-ethoxy-6-(furan-3-yl)-1,5,15-trimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-18-yl]acetate
SMILESCCO[C@@H]1C2=C3CC(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@@H]2[C@]2(C)[C@@H](CC(=O)OC)C3(C)C[C@H]2[C@]1(OC(C)=O)C3=O
InChIInChI=1S/C31H38O9/c1-7-38-26-24-18(8-10-28(3)19(24)12-23(34)39-25(28)17-9-11-37-15-17)30(5)20(13-22(33)36-6)29(4)14-21(30)31(26,27(29)35)40-16(2)32/h9,11,15,18,20-21,25-26H,7-8,10,12-14H2,1-6H3/t18-,20-,21+,25-,26+,28+,29?,30+,31+/m0/s1
InChIKeyZFONNNKFZOBSSD-FESSTQTQSA-N
MW554.64 g/mol
LogP4.50
Rot. Bonds6

About methyl 2-[(1R,2R,5R,6R,12R,13R,15R,17R,18R)-13-acetyloxy-12-ethoxy-6-(furan-3-yl)-1,5,15-trimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-18-yl]acetate

methyl 2-[(1R,2R,5R,6R,12R,13R,15R,17R,18R)-13-acetyloxy-12-ethoxy-6-(furan-3-yl)-1,5,15-trimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-18-yl]acetate (PubChem CID 177453256) has the molecular formula C31H38O9 and a molecular weight of 554.64 g/mol. Its IUPAC name is methyl 2-[(1R,2R,5R,6R,12R,13R,15R,17R,18R)-13-acetyloxy-12-ethoxy-6-(furan-3-yl)-1,5,15-trimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-18-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R,5R,6R,12R,13R,15R,17R,18R)-13-acetyloxy-12-ethoxy-6-(furan-3-yl)-1,5,15-trimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-18-yl]acetate
PubChem CID177453256
Molecular FormulaC31H38O9
Molecular Weight554.64 g/mol
Exact Mass554.25
IUPAC Namemethyl 2-[(1R,2R,5R,6R,12R,13R,15R,17R,18R)-13-acetyloxy-12-ethoxy-6-(furan-3-yl)-1,5,15-trimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-18-yl]acetate
SMILESCCO[C@@H]1C2=C3CC(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@@H]2[C@]2(C)[C@@H](CC(=O)OC)C3(C)C[C@H]2[C@]1(OC(C)=O)C3=O
InChIInChI=1S/C31H38O9/c1-7-38-26-24-18(8-10-28(3)19(24)12-23(34)39-25(28)17-9-11-37-15-17)30(5)20(13-22(33)36-6)29(4)14-21(30)31(26,27(29)35)40-16(2)32/h9,11,15,18,20-21,25-26H,7-8,10,12-14H2,1-6H3/t18-,20-,21+,25-,26+,28+,29?,30+,31+/m0/s1
InChIKeyZFONNNKFZOBSSD-FESSTQTQSA-N
XLogP4.50
TPSA118.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[(1R,2R,5R,6R,12R,13R,15R,17R,18R)-13-acetyloxy-12-ethoxy-6-(furan-3-yl)-1,5,15-trimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-18-yl]acetate with MolForge

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Related Compounds

methyl 2-[(1R,5R,6R,14R,16S)-14-acetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 133053842
methyl 2-[(5R,6R,13R,14S,16S)-14-acetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 23308296
methyl 2-[(1S,2S,5S,6R,13R,16S)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 162991936
methyl 2-[(1S,2S,5S,6S,13R,14R,16S)-6-(furan-3-yl)-14-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 162913835
methyl 2-[(1R,5R,6R,14S,16S)-6-(furan-3-yl)-14-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 25055005
methyl 2-[(1R,2S,5R,6R,13S,14R,16S)-6-(furan-3-yl)-14-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 23258999
[(1S,2R,5R,6R,13R,14S,15R,17R,18S)-14-acetyloxy-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-13-yl] 2-methylpropanoate
CID 162959254
[(5R,6R,13S,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] propanoate
CID 6857741
[(1R,2S,5R,6S,13R,14S,16R)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (2S)-2-methylbutanoate
CID 162972935
[(1R,2S,5R,6R,12R,13S,14R,15R,18R,19S)-6-(furan-3-yl)-12,18-dihydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-10-en-14-yl] (E)-2-methylbut-2-enoate
CID 163115744
[(1S,2R,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-17-[(2S)-2-methylbutanoyl]oxy-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] (2S)-2-methylbutanoate
CID 46209651
[(1R,2S,5R,6R,13S,14S,15S,17S,18S)-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-13-yl] (2S)-2-methylbutanoate
CID 163021347

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R,5R,6R,12R,13R,15R,17R,18R)-13-acetyloxy-12-ethoxy-6-(furan-3-yl)-1,5,15-trimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-18-yl]acetate?
The IUPAC name of methyl 2-[(1R,2R,5R,6R,12R,13R,15R,17R,18R)-13-acetyloxy-12-ethoxy-6-(furan-3-yl)-1,5,15-trimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-18-yl]acetate (CID 177453256) is methyl 2-[(1R,2R,5R,6R,12R,13R,15R,17R,18R)-13-acetyloxy-12-ethoxy-6-(furan-3-yl)-1,5,15-trimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-18-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,2R,5R,6R,12R,13R,15R,17R,18R)-13-acetyloxy-12-ethoxy-6-(furan-3-yl)-1,5,15-trimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-18-yl]acetate?
The canonical SMILES for methyl 2-[(1R,2R,5R,6R,12R,13R,15R,17R,18R)-13-acetyloxy-12-ethoxy-6-(furan-3-yl)-1,5,15-trimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-18-yl]acetate is CCO[C@@H]1C2=C3CC(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@@H]2[C@]2(C)[C@@H](CC(=O)OC)C3(C)C[C@H]2[C@]1(OC(C)=O)C3=O.
What is the InChIKey of methyl 2-[(1R,2R,5R,6R,12R,13R,15R,17R,18R)-13-acetyloxy-12-ethoxy-6-(furan-3-yl)-1,5,15-trimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-18-yl]acetate?
The InChIKey is ZFONNNKFZOBSSD-FESSTQTQSA-N. The full InChI is InChI=1S/C31H38O9/c1-7-38-26-24-18(8-10-28(3)19(24)12-23(34)39-25(28)17-9-11-37-15-17)30(5)20(13-22(33)36-6)29(4)14-21(30)31(26,27(29)35)40-16(2)32/h9,11,15,18,20-21,25-26H,7-8,10,12-14H2,1-6H3/t18-,20-,21+,25-,26+,28+,29?,30+,31+/m0/s1.
What are the key properties of methyl 2-[(1R,2R,5R,6R,12R,13R,15R,17R,18R)-13-acetyloxy-12-ethoxy-6-(furan-3-yl)-1,5,15-trimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-18-yl]acetate?
methyl 2-[(1R,2R,5R,6R,12R,13R,15R,17R,18R)-13-acetyloxy-12-ethoxy-6-(furan-3-yl)-1,5,15-trimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-18-yl]acetate has a molecular weight of 554.64 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R,5R,6R,12R,13R,15R,17R,18R)-13-acetyloxy-12-ethoxy-6-(furan-3-yl)-1,5,15-trimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-18-yl]acetate is sourced from PubChem (CID 177453256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).