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366450-46-6 molecular structure
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(6S)-6-{1-[(1S,2S,5R,6S,9R,10R,13R,15S)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]ethenyl}-3-methyl-5,6-dihydro-2H-pyran-2-one

ChemBase ID: 305357
Molecular Formular: C30H44O4
Molecular Mass: 468.66796
Monoisotopic Mass: 468.32395989
SMILES and InChIs

SMILES:
C1[C@]2(C([C@H]3[C@](C1)([C@@H]1[C@@](CC3)([C@]3([C@H](CC1)[C@H](CC3)C(=C)[C@H]1OC(=O)C(=CC1)C)C)C)CO2)(C)C)O
Canonical SMILES:
C=C([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@@]31CC[C@](OC3)(C2(C)C)O)C)[C@@H]1CC=C(C(=O)O1)C
InChI:
InChI=1S/C30H44O4/c1-18-7-9-22(34-25(18)31)19(2)20-11-13-27(5)21(20)8-10-24-28(27,6)14-12-23-26(3,4)30(32)16-15-29(23,24)17-33-30/h7,20-24,32H,2,8-17H2,1,3-6H3/t20-,21-,22+,23+,24+,27-,28-,29-,30+/m1/s1
InChIKey:
GNMZYIRHZHRDGC-GJHSOGOJSA-N

Cite this record

CBID:305357 http://www.chembase.cn/molecule-305357.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6S)-6-{1-[(1S,2S,5R,6S,9R,10R,13R,15S)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]ethenyl}-3-methyl-5,6-dihydro-2H-pyran-2-one
IUPAC Traditional name
(6S)-6-{1-[(1S,2S,5R,6S,9R,10R,13R,15S)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]ethenyl}-3-methyl-5,6-dihydropyran-2-one
Synonyms
Semialactone
CAS Number
366450-46-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01826
Data Source Data ID Price
BioBioPha
BBP01826 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.685011  H Acceptors
H Donor LogD (pH = 5.5) 6.1294966 
LogD (pH = 7.4) 6.1294746  Log P 6.129497 
Molar Refractivity 133.3216 cm3 Polarizability 53.202435 Å3
Polar Surface Area 55.76 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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