 Home > Encyclopedia > methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-16-acetyloxy-15-hydroxy-9,13-dimethyl-3,10-bis(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-16-acetyloxy-15-hydroxy-9,13-dimethyl-3,10-bis(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-16-acetyloxy-15-hydroxy-9,13-dimethyl-3,10-bis(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate structure

CAS No:
81612-60-4
Formula:
C33H40O13
Chemical Name:
methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-16-acetyloxy-15-hydroxy-9,13-dimethyl-3,10-bis(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
Synonyms:
81612-60-4;12-Acetyl-3,15-disenecioyl bruceolide;DTXSID001002089;Methyl (11beta,12alpha,15beta)-12-(acetyloxy)-13,20-epoxy-11-hydroxy-3,15-bis((3-methyl-1-oxo-2-butenyl)oxy)-2,16-dioxopicras-3-en-21-oate;Methyl 12-(acetyloxy)-13,20-epoxy-11-hydroxy-3,15-bis((3-methyl-1-oxo-2-butenyl)oxy)-2,16-dioxopicras-3-en-21-oate (11beta,12alpha,15beta)-;Picras-3-en-21-oic acid, 12-(acetyloxy)-13,20-epoxy-11-hydroxy-3,15-bis((3-methyl-1-oxo-2-butenyl)oxy)-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-;Methyl 12-(acetyloxy)-11-hydroxy-3,15-bis[(3-methylbut-2-enoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oate

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methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-16-acetyloxy-15-hydroxy-9,13-dimethyl-3,10-bis(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate Basic Attributes

Molecular Weight：

644.7 g/mol

Exact Mass：

644.24689133 g/mol

Characteristics

PSA：

178 Å²

Computed Properties

Molecular Weight:644.7
XLogP3:2.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:13
Rotatable Bond Count:10
Exact Mass:644.24689133
Monoisotopic Mass:644.24689133
Topological Polar Surface Area:178
Heavy Atom Count:46
Complexity:1500
Defined Atom Stereocenter Count:10
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-16-acetyloxy-15-hydroxy-9,13-dimethyl-3,10-bis(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

Basic Attributes
Characteristics
Computed Properties
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