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310433-44-4 molecular structure
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(4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(2-oxo-2,5-dihydro-1H-pyrrol-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

ChemBase ID: 304535
Molecular Formular: C20H29NO3
Molecular Mass: 331.44916
Monoisotopic Mass: 331.21474379
SMILES and InChIs

SMILES:
C1C=C([C@]2([C@H](C1)[C@]([C@@H](CC2)C)(CCC1=CCNC1=O)C)C)C(=O)O
Canonical SMILES:
O=C1NCC=C1CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2C(=O)O)C
InChI:
InChI=1S/C20H29NO3/c1-13-7-10-20(3)15(18(23)24)5-4-6-16(20)19(13,2)11-8-14-9-12-21-17(14)22/h5,9,13,16H,4,6-8,10-12H2,1-3H3,(H,21,22)(H,23,24)/t13-,16-,19+,20+/m1/s1
InChIKey:
SMVIBINEORXRIL-MPRPZVOOSA-N

Cite this record

CBID:304535 http://www.chembase.cn/molecule-304535.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(2-oxo-2,5-dihydro-1H-pyrrol-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid
IUPAC Traditional name
(4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(2-oxo-1,5-dihydropyrrol-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
Synonyms
Echinophyllin C
CAS Number
310433-44-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00758
Data Source Data ID Price
BioBioPha
BBP00758 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6786118  H Acceptors
H Donor LogD (pH = 5.5) 2.5385022 
LogD (pH = 7.4) 0.760652  Log P 3.4200726 
Molar Refractivity 95.0183 cm3 Polarizability 36.615788 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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