methyl 8-acetyl-3-(4-acetyloxy-3,4-dimethylpent-2-enoyl)oxy-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate

C29H38O14 — CID 78409952

IUPACmethyl 8-acetyl-3-(4-acetyloxy-3,4-dimethylpent-2-enoyl)oxy-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate
SMILESCOC(=O)CC1C(C(C)=O)CC2OC(=O)C(OC(=O)C=C(C)C(C)(C)OC(C)=O)C3C4(C(=O)OC)OCC23C1C(O)C4O
InChIInChI=1S/C29H38O14/c1-12(27(4,5)43-14(3)31)8-19(33)42-22-23-28-11-40-29(23,26(37)39-7)24(35)21(34)20(28)16(10-18(32)38-6)15(13(2)30)9-17(28)41-25(22)36/h8,15-17,20-24,34-35H,9-11H2,1-7H3
InChIKeyOHZFUWABZIZYPL-UHFFFAOYSA-N
MW610.61 g/mol
LogP-0.20
Rot. Bonds8

About methyl 8-acetyl-3-(4-acetyloxy-3,4-dimethylpent-2-enoyl)oxy-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate

methyl 8-acetyl-3-(4-acetyloxy-3,4-dimethylpent-2-enoyl)oxy-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate (PubChem CID 78409952) has the molecular formula C29H38O14 and a molecular weight of 610.61 g/mol. Its IUPAC name is methyl 8-acetyl-3-(4-acetyloxy-3,4-dimethylpent-2-enoyl)oxy-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate.

Molecular Properties

Compound Namemethyl 8-acetyl-3-(4-acetyloxy-3,4-dimethylpent-2-enoyl)oxy-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate
PubChem CID78409952
Molecular FormulaC29H38O14
Molecular Weight610.61 g/mol
Exact Mass610.23
IUPAC Namemethyl 8-acetyl-3-(4-acetyloxy-3,4-dimethylpent-2-enoyl)oxy-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate
SMILESCOC(=O)CC1C(C(C)=O)CC2OC(=O)C(OC(=O)C=C(C)C(C)(C)OC(C)=O)C3C4(C(=O)OC)OCC23C1C(O)C4O
InChIInChI=1S/C29H38O14/c1-12(27(4,5)43-14(3)31)8-19(33)42-22-23-28-11-40-29(23,26(37)39-7)24(35)21(34)20(28)16(10-18(32)38-6)15(13(2)30)9-17(28)41-25(22)36/h8,15-17,20-24,34-35H,9-11H2,1-7H3
InChIKeyOHZFUWABZIZYPL-UHFFFAOYSA-N
XLogP-0.20
TPSA198.26 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.61
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl 8-acetyl-3-(4-acetyloxy-3,4-dimethylpent-2-enoyl)oxy-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate with MolForge

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Related Compounds

2-[(1S,2S,3R,6R,8R,9R,10R,11R,12S,13S)-8-acetyl-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid
CID 102148837
methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-3-[(Z)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
CID 163096817
2-[(1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-17-yl]-2-oxoacetic acid
CID 162932296
methyl 11,15,16-trihydroxy-9-methyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate
CID 162858840
methyl 3-(4-acetyloxy-3-ethyl-4-methylpent-2-enoyl)oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
CID 162904165
methyl 11,12,15,16-tetrahydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
CID 162818225
methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[2-(tert-butylamino)-2-oxoethoxy]-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
CID 162651455
methyl (1R,2S,3R,6R,8S,13S,14R,15R,16S,17S)-15,16-dihydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
CID 154732058
methyl (1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-4-oxo-11-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
CID 162913842
methyl (2S,3R,6R,8S,13S,16S,17S)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
CID 146029750
(1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17R)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylic acid
CID 10078811
2-(8-acetyl-3-acetyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl)acetic acid
CID 163055147

Frequently Asked Questions

What is the IUPAC name of methyl 8-acetyl-3-(4-acetyloxy-3,4-dimethylpent-2-enoyl)oxy-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate?
The IUPAC name of methyl 8-acetyl-3-(4-acetyloxy-3,4-dimethylpent-2-enoyl)oxy-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate (CID 78409952) is methyl 8-acetyl-3-(4-acetyloxy-3,4-dimethylpent-2-enoyl)oxy-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate.
What is the SMILES notation for methyl 8-acetyl-3-(4-acetyloxy-3,4-dimethylpent-2-enoyl)oxy-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate?
The canonical SMILES for methyl 8-acetyl-3-(4-acetyloxy-3,4-dimethylpent-2-enoyl)oxy-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate is COC(=O)CC1C(C(C)=O)CC2OC(=O)C(OC(=O)C=C(C)C(C)(C)OC(C)=O)C3C4(C(=O)OC)OCC23C1C(O)C4O.
What is the InChIKey of methyl 8-acetyl-3-(4-acetyloxy-3,4-dimethylpent-2-enoyl)oxy-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate?
The InChIKey is OHZFUWABZIZYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O14/c1-12(27(4,5)43-14(3)31)8-19(33)42-22-23-28-11-40-29(23,26(37)39-7)24(35)21(34)20(28)16(10-18(32)38-6)15(13(2)30)9-17(28)41-25(22)36/h8,15-17,20-24,34-35H,9-11H2,1-7H3.
What are the key properties of methyl 8-acetyl-3-(4-acetyloxy-3,4-dimethylpent-2-enoyl)oxy-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate?
methyl 8-acetyl-3-(4-acetyloxy-3,4-dimethylpent-2-enoyl)oxy-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate has a molecular weight of 610.61 g/mol, XLogP of -0.20, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-acetyl-3-(4-acetyloxy-3,4-dimethylpent-2-enoyl)oxy-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate is sourced from PubChem (CID 78409952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).