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56421-12-6 molecular structure
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methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate

ChemBase ID: 305488
Molecular Formular: C31H52O4
Molecular Mass: 488.74218
Monoisotopic Mass: 488.38656014
SMILES and InChIs

SMILES:
C(C[C@]1([C@H](C(=C)C)CC[C@@]2([C@@H]1CC[C@H]1[C@]2(CC[C@@H]1[C@]1(O[C@@H](CC1)C(C)(C)O)C)C)C)C)C(=O)OC
Canonical SMILES:
COC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]1[C@]1(C)CC[C@H](O1)C(O)(C)C)C)C(=C)C
InChI:
InChI=1S/C31H52O4/c1-20(2)21-12-18-30(7)24(28(21,5)16-15-26(32)34-9)11-10-22-23(13-17-29(22,30)6)31(8)19-14-25(35-31)27(3,4)33/h21-25,33H,1,10-19H2,2-9H3/t21-,22+,23-,24+,25-,28-,29+,30+,31-/m0/s1
InChIKey:
TWFMQZXDUHCZFN-GVEJJQTFSA-N

Cite this record

CBID:305488 http://www.chembase.cn/molecule-305488.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate
IUPAC Traditional name
methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
Synonyms
Methyl eichlerianate
CAS Number
56421-12-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02000
Data Source Data ID Price
BioBioPha
BBP02000 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.325329  H Acceptors
H Donor LogD (pH = 5.5) 6.1790323 
LogD (pH = 7.4) 6.1790323  Log P 6.1790323 
Molar Refractivity 141.1055 cm3 Polarizability 56.746254 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Powder expand Show data source

DETAILS

DETAILS

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