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246868-97-3 molecular structure
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3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S)-5-hydroxy-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]propanoic acid

ChemBase ID: 304258
Molecular Formular: C30H50O5
Molecular Mass: 490.715
Monoisotopic Mass: 490.3658247
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(OC(CC1)(C(C)(C)O)O)C)C)C)C)C(=O)O
Canonical SMILES:
OC(=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)CCC(O1)(O)C(O)(C)C)C)C(=C)C
InChI:
InChI=1S/C30H50O5/c1-19(2)20-11-16-28(7)23(26(20,5)14-13-24(31)32)10-9-21-22(12-15-27(21,28)6)29(8)17-18-30(34,35-29)25(3,4)33/h20-23,33-34H,1,9-18H2,2-8H3,(H,31,32)/t20-,21+,22-,23+,26-,27+,28+,29-,30?/m0/s1
InChIKey:
UTPZDJKEZVYWGA-KWGMKSPHSA-N

Cite this record

CBID:304258 http://www.chembase.cn/molecule-304258.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S)-5-hydroxy-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]propanoic acid
IUPAC Traditional name
3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
Synonyms
Aglinin A
CAS Number
246868-97-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00391
Data Source Data ID Price
BioBioPha
BBP00391 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.9703317  LogD (pH = 7.4) 3.2132268 
Log P 5.614753  Molar Refractivity 137.9141 cm3
Polarizability 55.266994 Å3 Polar Surface Area 86.99 Å2
Rotatable Bonds Lipinski's Rule of Five false 
Acid pKa 4.9667034 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
97.5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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