[(1S,2R,5S,6R,13R,14R,16S)-16-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (E)-2-methylbut-2-enoate

C34H42O11 — CID 98050241

IUPAC[(1S,2R,5S,6R,13R,14R,16S)-16-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@@H]1C(C)(C)[C@H]([C@H](OC(C)=O)C(=O)OC)[C@@]2(C)C(=O)[C@@]1(O)CC1=C3CC(=O)O[C@@H](c4ccoc4)[C@@]3(C)CC[C@H]12
InChIInChI=1S/C34H42O11/c1-9-17(2)27(37)45-30-31(4,5)25(24(28(38)41-8)43-18(3)35)33(7)21-10-12-32(6)22(20(21)15-34(30,40)29(33)39)14-23(36)44-26(32)19-11-13-42-16-19/h9,11,13,16,21,24-26,30,40H,10,12,14-15H2,1-8H3/b17-9+/t21-,24+,25+,26+,30-,32+,33+,34+/m1/s1
InChIKeyWTAMGABZURYMPQ-QWHUXJPZSA-N
MW626.70 g/mol
LogP4.33
Rot. Bonds6

About [(1S,2R,5S,6R,13R,14R,16S)-16-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (E)-2-methylbut-2-enoate

[(1S,2R,5S,6R,13R,14R,16S)-16-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (E)-2-methylbut-2-enoate (PubChem CID 98050241) has the molecular formula C34H42O11 and a molecular weight of 626.70 g/mol. Its IUPAC name is [(1S,2R,5S,6R,13R,14R,16S)-16-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2R,5S,6R,13R,14R,16S)-16-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (E)-2-methylbut-2-enoate
PubChem CID98050241
Molecular FormulaC34H42O11
Molecular Weight626.70 g/mol
Exact Mass626.27
IUPAC Name[(1S,2R,5S,6R,13R,14R,16S)-16-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@@H]1C(C)(C)[C@H]([C@H](OC(C)=O)C(=O)OC)[C@@]2(C)C(=O)[C@@]1(O)CC1=C3CC(=O)O[C@@H](c4ccoc4)[C@@]3(C)CC[C@H]12
InChIInChI=1S/C34H42O11/c1-9-17(2)27(37)45-30-31(4,5)25(24(28(38)41-8)43-18(3)35)33(7)21-10-12-32(6)22(20(21)15-34(30,40)29(33)39)14-23(36)44-26(32)19-11-13-42-16-19/h9,11,13,16,21,24-26,30,40H,10,12,14-15H2,1-8H3/b17-9+/t21-,24+,25+,26+,30-,32+,33+,34+/m1/s1
InChIKeyWTAMGABZURYMPQ-QWHUXJPZSA-N
XLogP4.33
TPSA155.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.70
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2R,5S,6R,13R,14R,16S)-16-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (E)-2-methylbut-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-acetyloxy-2-[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 74319111
[16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2,3-dimethylbut-2-enoate
CID 163034010
[(1R,2S,5R,6R,13S,14R,16S)-6-(furan-3-yl)-16-[(1R)-1-hydroxy-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] (Z)-2-methylbut-2-enoate
CID 163186673
[(1R,5R,6R,13R,16S)-16-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] (E)-2-methylbut-2-enoate
CID 162949087
[15-(1-acetyloxy-2-methoxy-2-oxoethyl)-9-(furan-3-yl)-1-hydroxy-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylbut-2-enoate
CID 72783834
[(1S,2R,5R,6R,13S,14R,16S)-16-(diacetyloxymethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] acetate
CID 162961743
[(1R,2S,5R,6R,13S,14R,15R,18R,19S)-6-(furan-3-yl)-18-hydroxy-19-(1-hydroxy-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 163112970
[9,12-diacetyloxy-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] but-2-enoate
CID 163061025
[6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbut-2-enoate
CID 163060663
[(1R,2S,5R,6R,10S,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-[(1R)-1-hydroxy-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-methylbut-2-enoate
CID 163080649
[(1S,2R,4S,5S,9R,10R,13R,14R,15R,17R)-15-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] (E)-2-methylbut-2-enoate
CID 163190663
[9,12-diacetyloxy-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbutanoate
CID 163077946

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6R,13R,14R,16S)-16-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1S,2R,5S,6R,13R,14R,16S)-16-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (E)-2-methylbut-2-enoate (CID 98050241) is [(1S,2R,5S,6R,13R,14R,16S)-16-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,2R,5S,6R,13R,14R,16S)-16-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,2R,5S,6R,13R,14R,16S)-16-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@@H]1C(C)(C)[C@H]([C@H](OC(C)=O)C(=O)OC)[C@@]2(C)C(=O)[C@@]1(O)CC1=C3CC(=O)O[C@@H](c4ccoc4)[C@@]3(C)CC[C@H]12.
What is the InChIKey of [(1S,2R,5S,6R,13R,14R,16S)-16-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (E)-2-methylbut-2-enoate?
The InChIKey is WTAMGABZURYMPQ-QWHUXJPZSA-N. The full InChI is InChI=1S/C34H42O11/c1-9-17(2)27(37)45-30-31(4,5)25(24(28(38)41-8)43-18(3)35)33(7)21-10-12-32(6)22(20(21)15-34(30,40)29(33)39)14-23(36)44-26(32)19-11-13-42-16-19/h9,11,13,16,21,24-26,30,40H,10,12,14-15H2,1-8H3/b17-9+/t21-,24+,25+,26+,30-,32+,33+,34+/m1/s1.
What are the key properties of [(1S,2R,5S,6R,13R,14R,16S)-16-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (E)-2-methylbut-2-enoate?
[(1S,2R,5S,6R,13R,14R,16S)-16-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (E)-2-methylbut-2-enoate has a molecular weight of 626.70 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,6R,13R,14R,16S)-16-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 98050241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).