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126005-94-5 molecular structure
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methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18S)-6-(furan-3-yl)-7,9,11,15-tetramethyl-12-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate

ChemBase ID: 305771
Molecular Formular: C27H32O6
Molecular Mass: 452.53938
Monoisotopic Mass: 452.21988874
SMILES and InChIs

SMILES:
C1=C[C@@]2([C@H]3[C@](C1=O)([C@H]([C@]1([C@@H]([C@@H]3OC2)O[C@H]2C1=C([C@@H](C2)c1ccoc1)C)C)CC(=O)OC)C)C
Canonical SMILES:
COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@H]2[C@@H]3[C@]1(C)C(=O)C=C[C@@]3(C)CO2
InChI:
InChI=1S/C27H32O6/c1-14-16(15-7-9-31-12-15)10-17-21(14)27(4)18(11-20(29)30-5)26(3)19(28)6-8-25(2)13-32-22(23(25)26)24(27)33-17/h6-9,12,16-18,22-24H,10-11,13H2,1-5H3/t16-,17-,18-,22-,23+,24-,25+,26+,27-/m1/s1
InChIKey:
CWGBIWRWBCYASK-LMHNVORZSA-N

Cite this record

CBID:305771 http://www.chembase.cn/molecule-305771.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18S)-6-(furan-3-yl)-7,9,11,15-tetramethyl-12-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
IUPAC Traditional name
methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18S)-6-(furan-3-yl)-7,9,11,15-tetramethyl-12-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
Synonyms
28-Deoxonimbolide
CAS Number
126005-94-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02368
Data Source Data ID Price
BioBioPha
BBP02368 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1687348  LogD (pH = 7.4) 3.1687348 
Log P 3.1687348  Molar Refractivity 121.9045 cm3
Polarizability 47.669144 Å3 Polar Surface Area 74.97 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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PATENTS

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