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1220508-29-1 molecular structure
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methyl (2S)-2-(acetyloxy)-2-[(1R,2S,5R,6R,10S,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-11-en-16-yl]acetate

ChemBase ID: 305245
Molecular Formular: C29H34O9
Molecular Mass: 526.57486
Monoisotopic Mass: 526.22028267
SMILES and InChIs

SMILES:
[C@@H]1(C(C(=O)[C@H]2C=C3[C@@H]([C@]1(C2=O)C)CC[C@@]1([C@H]3CC(=O)O[C@H]1c1cocc1)C)(C)C)[C@@H](C(=O)OC)OC(=O)C
Canonical SMILES:
COC(=O)[C@H]([C@H]1C(C)(C)C(=O)[C@@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3([C@H](C1=C2)CC(=O)O[C@H]3c1ccoc1)C)OC(=O)C
InChI:
InChI=1S/C29H34O9/c1-14(30)37-21(26(34)35-6)22-27(2,3)23(32)17-11-16-18(29(22,5)24(17)33)7-9-28(4)19(16)12-20(31)38-25(28)15-8-10-36-13-15/h8,10-11,13,17-19,21-22,25H,7,9,12H2,1-6H3/t17?,18-,19-,21-,22-,25-,28+,29+/m0/s1
InChIKey:
YEAXMHFWUBJUEN-IDTLSFHXSA-N

Cite this record

CBID:305245 http://www.chembase.cn/molecule-305245.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-2-(acetyloxy)-2-[(1R,2S,5R,6R,10S,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-11-en-16-yl]acetate
IUPAC Traditional name
methyl (2S)-2-(acetyloxy)-2-[(1R,2S,5R,6R,10S,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-11-en-16-yl]acetate
Synonyms
Khayalenoid E
CAS Number
1220508-29-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01689
Data Source Data ID Price
BioBioPha
BBP01689 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.031007  H Acceptors
H Donor LogD (pH = 5.5) 3.648461 
LogD (pH = 7.4) 3.6483617  Log P 3.6484623 
Molar Refractivity 132.8801 cm3 Polarizability 52.63376 Å3
Polar Surface Area 126.18 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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PATENTS

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