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122537-60-4 molecular structure
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(1S,3R,8S,10S,11R,12R,15S,17S)-5,12,16,16-tetramethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-15-yl acetate

ChemBase ID: 306371
Molecular Formular: C22H28O6
Molecular Mass: 388.45412
Monoisotopic Mass: 388.18858862
SMILES and InChIs

SMILES:
C1[C@@H](C([C@@H]2[C@@](C1)([C@H]1[C@@]3(CC2)[C@@H](C2=C(C(=O)O[C@@]42[C@H]1O4)C)O3)C)(C)C)OC(=O)C
Canonical SMILES:
CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@@]13[C@H]2[C@@H]2O[C@]42OC(=O)C(=C4[C@H]3O1)C)C
InChI:
InChI=1S/C22H28O6/c1-10-14-16-21(26-16)9-6-12-19(3,4)13(25-11(2)23)7-8-20(12,5)15(21)17-22(14,27-17)28-18(10)24/h12-13,15-17H,6-9H2,1-5H3/t12-,13+,15+,16-,17+,20-,21+,22+/m1/s1
InChIKey:
WDPSZJMRQVJIBN-CLAXDQGUSA-N

Cite this record

CBID:306371 http://www.chembase.cn/molecule-306371.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,3R,8S,10S,11R,12R,15S,17S)-5,12,16,16-tetramethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-15-yl acetate
IUPAC Traditional name
(1S,3R,8S,10S,11R,12R,15S,17S)-5,12,16,16-tetramethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-15-yl acetate
Synonyms
Gelomulide B
CAS Number
122537-60-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP03204
Data Source Data ID Price
BioBioPha
BBP03204 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.135921  LogD (pH = 7.4) 3.135921 
Log P 3.135921  Molar Refractivity 97.3103 cm3
Polarizability 39.61674 Å3 Polar Surface Area 77.66 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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