[(1R,2S,5R,6R,10S,11R,13S,14R,15R,18R,19S)-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]nonadecan-14-yl] 2-methylpropanoate

C31H42O9 — CID 163115937

IUPAC[(1R,2S,5R,6R,10S,11R,13S,14R,15R,18R,19S)-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]nonadecan-14-yl] 2-methylpropanoate
SMILESCOC(=O)C[C@H]1[C@]2(C)CO[C@]3(O)[C@@H](C[C@@H]4[C@@H]5CC(=O)O[C@@H](c6ccoc6)[C@]5(C)CC[C@@H]4[C@]13C)[C@H]2OC(=O)C(C)C
InChIInChI=1S/C31H42O9/c1-16(2)27(34)40-26-21-11-18-19(30(5)22(13-23(32)36-6)29(26,4)15-38-31(21,30)35)7-9-28(3)20(18)12-24(33)39-25(28)17-8-10-37-14-17/h8,10,14,16,18-22,25-26,35H,7,9,11-13,15H2,1-6H3/t18-,19-,20-,21-,22-,25-,26+,28+,29-,30+,31+/m0/s1
InChIKeyYSPHURYONXLADB-QOGAFALHSA-N
MW558.67 g/mol
LogP4.43
Rot. Bonds5

About [(1R,2S,5R,6R,10S,11R,13S,14R,15R,18R,19S)-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]nonadecan-14-yl] 2-methylpropanoate

[(1R,2S,5R,6R,10S,11R,13S,14R,15R,18R,19S)-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]nonadecan-14-yl] 2-methylpropanoate (PubChem CID 163115937) has the molecular formula C31H42O9 and a molecular weight of 558.67 g/mol. Its IUPAC name is [(1R,2S,5R,6R,10S,11R,13S,14R,15R,18R,19S)-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]nonadecan-14-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1R,2S,5R,6R,10S,11R,13S,14R,15R,18R,19S)-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]nonadecan-14-yl] 2-methylpropanoate
PubChem CID163115937
Molecular FormulaC31H42O9
Molecular Weight558.67 g/mol
Exact Mass558.28
IUPAC Name[(1R,2S,5R,6R,10S,11R,13S,14R,15R,18R,19S)-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]nonadecan-14-yl] 2-methylpropanoate
SMILESCOC(=O)C[C@H]1[C@]2(C)CO[C@]3(O)[C@@H](C[C@@H]4[C@@H]5CC(=O)O[C@@H](c6ccoc6)[C@]5(C)CC[C@@H]4[C@]13C)[C@H]2OC(=O)C(C)C
InChIInChI=1S/C31H42O9/c1-16(2)27(34)40-26-21-11-18-19(30(5)22(13-23(32)36-6)29(26,4)15-38-31(21,30)35)7-9-28(3)20(18)12-24(33)39-25(28)17-8-10-37-14-17/h8,10,14,16,18-22,25-26,35H,7,9,11-13,15H2,1-6H3/t18-,19-,20-,21-,22-,25-,26+,28+,29-,30+,31+/m0/s1
InChIKeyYSPHURYONXLADB-QOGAFALHSA-N
XLogP4.43
TPSA121.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.67
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,2S,5R,6R,10S,11R,13S,14R,15R,18R,19S)-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]nonadecan-14-yl] 2-methylpropanoate with MolForge

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Related Compounds

methyl 2-[(1S,2S,5S,6S,10R,11S,13R,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]heptadecan-16-yl]acetate
CID 163025598
[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
[(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,2S,5R,6R,10S,11R,12S,13S,14S,15S,17R,18S)-13,14-diacetyloxy-6-(furan-3-yl)-2,11,17-trihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-12-yl] 2-methylpropanoate
CID 163028606
[(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,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
[(1S,2S,3R,5R,6R,10S,13S,14R,16S)-3-acetyloxy-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-11-en-14-yl] 2-methylpropanoate
CID 44613294
[(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
[(14R)-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-11-en-14-yl] 2-methylbutanoate
CID 5315919
[(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
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
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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R,6R,10S,11R,13S,14R,15R,18R,19S)-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]nonadecan-14-yl] 2-methylpropanoate?
The IUPAC name of [(1R,2S,5R,6R,10S,11R,13S,14R,15R,18R,19S)-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]nonadecan-14-yl] 2-methylpropanoate (CID 163115937) is [(1R,2S,5R,6R,10S,11R,13S,14R,15R,18R,19S)-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]nonadecan-14-yl] 2-methylpropanoate.
What is the SMILES notation for [(1R,2S,5R,6R,10S,11R,13S,14R,15R,18R,19S)-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]nonadecan-14-yl] 2-methylpropanoate?
The canonical SMILES for [(1R,2S,5R,6R,10S,11R,13S,14R,15R,18R,19S)-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]nonadecan-14-yl] 2-methylpropanoate is COC(=O)C[C@H]1[C@]2(C)CO[C@]3(O)[C@@H](C[C@@H]4[C@@H]5CC(=O)O[C@@H](c6ccoc6)[C@]5(C)CC[C@@H]4[C@]13C)[C@H]2OC(=O)C(C)C.
What is the InChIKey of [(1R,2S,5R,6R,10S,11R,13S,14R,15R,18R,19S)-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]nonadecan-14-yl] 2-methylpropanoate?
The InChIKey is YSPHURYONXLADB-QOGAFALHSA-N. The full InChI is InChI=1S/C31H42O9/c1-16(2)27(34)40-26-21-11-18-19(30(5)22(13-23(32)36-6)29(26,4)15-38-31(21,30)35)7-9-28(3)20(18)12-24(33)39-25(28)17-8-10-37-14-17/h8,10,14,16,18-22,25-26,35H,7,9,11-13,15H2,1-6H3/t18-,19-,20-,21-,22-,25-,26+,28+,29-,30+,31+/m0/s1.
What are the key properties of [(1R,2S,5R,6R,10S,11R,13S,14R,15R,18R,19S)-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]nonadecan-14-yl] 2-methylpropanoate?
[(1R,2S,5R,6R,10S,11R,13S,14R,15R,18R,19S)-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]nonadecan-14-yl] 2-methylpropanoate has a molecular weight of 558.67 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R,6R,10S,11R,13S,14R,15R,18R,19S)-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]nonadecan-14-yl] 2-methylpropanoate is sourced from PubChem (CID 163115937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).