methyl (2R)-2-acetyloxy-2-[(1R,2S,5R,6R,13S,16S)-6-(2-hydroxy-5-oxo-2H-furan-4-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

C29H34O11 — CID 163108628

IUPACmethyl (2R)-2-acetyloxy-2-[(1R,2S,5R,6R,13S,16S)-6-(2-hydroxy-5-oxo-2H-furan-4-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
SMILESCOC(=O)[C@H](OC(C)=O)[C@H]1C(C)(C)C(=O)[C@@H]2CC3=C4CC(=O)O[C@@H](C5=CC(O)OC5=O)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O
InChIInChI=1S/C29H34O11/c1-12(30)38-20(26(36)37-6)21-27(2,3)22(33)14-9-13-16(29(21,5)23(14)34)7-8-28(4)17(13)11-19(32)39-24(28)15-10-18(31)40-25(15)35/h10,14,16,18,20-21,24,31H,7-9,11H2,1-6H3/t14-,16-,18?,20+,21-,24-,28+,29+/m0/s1
InChIKeyFLRSOKDKASIUSC-VBCFXEPQSA-N
MW558.58 g/mol
LogP1.74
Rot. Bonds4

About methyl (2R)-2-acetyloxy-2-[(1R,2S,5R,6R,13S,16S)-6-(2-hydroxy-5-oxo-2H-furan-4-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

methyl (2R)-2-acetyloxy-2-[(1R,2S,5R,6R,13S,16S)-6-(2-hydroxy-5-oxo-2H-furan-4-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 (PubChem CID 163108628) has the molecular formula C29H34O11 and a molecular weight of 558.58 g/mol. Its IUPAC name is methyl (2R)-2-acetyloxy-2-[(1R,2S,5R,6R,13S,16S)-6-(2-hydroxy-5-oxo-2H-furan-4-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.

Molecular Properties

Compound Namemethyl (2R)-2-acetyloxy-2-[(1R,2S,5R,6R,13S,16S)-6-(2-hydroxy-5-oxo-2H-furan-4-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
PubChem CID163108628
Molecular FormulaC29H34O11
Molecular Weight558.58 g/mol
Exact Mass558.21
IUPAC Namemethyl (2R)-2-acetyloxy-2-[(1R,2S,5R,6R,13S,16S)-6-(2-hydroxy-5-oxo-2H-furan-4-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
SMILESCOC(=O)[C@H](OC(C)=O)[C@H]1C(C)(C)C(=O)[C@@H]2CC3=C4CC(=O)O[C@@H](C5=CC(O)OC5=O)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O
InChIInChI=1S/C29H34O11/c1-12(30)38-20(26(36)37-6)21-27(2,3)22(33)14-9-13-16(29(21,5)23(14)34)7-8-28(4)17(13)11-19(32)39-24(28)15-10-18(31)40-25(15)35/h10,14,16,18,20-21,24,31H,7-9,11H2,1-6H3/t14-,16-,18?,20+,21-,24-,28+,29+/m0/s1
InChIKeyFLRSOKDKASIUSC-VBCFXEPQSA-N
XLogP1.74
TPSA159.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2R)-2-acetyloxy-2-[(1R,2S,5R,6R,13S,16S)-6-(2-hydroxy-5-oxo-2H-furan-4-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 with MolForge

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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
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
[(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
[(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,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
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
[(1R,2S,5R,6R,10S,13S,14R,16S)-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-11-en-14-yl] 2-methylpropanoate
CID 163107684
[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-11-en-14-yl] 2-methylprop-2-enoate
CID 163113279
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
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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetyloxy-2-[(1R,2S,5R,6R,13S,16S)-6-(2-hydroxy-5-oxo-2H-furan-4-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?
The IUPAC name of methyl (2R)-2-acetyloxy-2-[(1R,2S,5R,6R,13S,16S)-6-(2-hydroxy-5-oxo-2H-furan-4-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 163108628) is methyl (2R)-2-acetyloxy-2-[(1R,2S,5R,6R,13S,16S)-6-(2-hydroxy-5-oxo-2H-furan-4-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.
What is the SMILES notation for methyl (2R)-2-acetyloxy-2-[(1R,2S,5R,6R,13S,16S)-6-(2-hydroxy-5-oxo-2H-furan-4-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?
The canonical SMILES for methyl (2R)-2-acetyloxy-2-[(1R,2S,5R,6R,13S,16S)-6-(2-hydroxy-5-oxo-2H-furan-4-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 is COC(=O)[C@H](OC(C)=O)[C@H]1C(C)(C)C(=O)[C@@H]2CC3=C4CC(=O)O[C@@H](C5=CC(O)OC5=O)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O.
What is the InChIKey of methyl (2R)-2-acetyloxy-2-[(1R,2S,5R,6R,13S,16S)-6-(2-hydroxy-5-oxo-2H-furan-4-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?
The InChIKey is FLRSOKDKASIUSC-VBCFXEPQSA-N. The full InChI is InChI=1S/C29H34O11/c1-12(30)38-20(26(36)37-6)21-27(2,3)22(33)14-9-13-16(29(21,5)23(14)34)7-8-28(4)17(13)11-19(32)39-24(28)15-10-18(31)40-25(15)35/h10,14,16,18,20-21,24,31H,7-9,11H2,1-6H3/t14-,16-,18?,20+,21-,24-,28+,29+/m0/s1.
What are the key properties of methyl (2R)-2-acetyloxy-2-[(1R,2S,5R,6R,13S,16S)-6-(2-hydroxy-5-oxo-2H-furan-4-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?
methyl (2R)-2-acetyloxy-2-[(1R,2S,5R,6R,13S,16S)-6-(2-hydroxy-5-oxo-2H-furan-4-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 has a molecular weight of 558.58 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetyloxy-2-[(1R,2S,5R,6R,13S,16S)-6-(2-hydroxy-5-oxo-2H-furan-4-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 is sourced from PubChem (CID 163108628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).