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14599-48-5 molecular structure
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(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

ChemBase ID: 304755
Molecular Formular: C30H50O2
Molecular Mass: 442.7168
Monoisotopic Mass: 442.38108084
SMILES and InChIs

SMILES:
C1[C@@H](C([C@H]2[C@]3(C1)[C@]1([C@@H](CC2)[C@]2([C@](CC1)([C@H](CC2)[C@H](C)C/C=C/C(C)(C)O)C)C)C3)(C)C)O
Canonical SMILES:
C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C/C=C/C(O)(C)C
InChI:
InChI=1S/C30H50O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h8,14,20-24,31-32H,9-13,15-19H2,1-7H3/b14-8+/t20-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1
InChIKey:
JSPGKOBNHWTKNT-CPGXJQKCSA-N

Cite this record

CBID:304755 http://www.chembase.cn/molecule-304755.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
IUPAC Traditional name
(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
Synonyms
Cycloart-23-ene-3β,25-diol
CAS Number
14599-48-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01025
Data Source Data ID Price
BioBioPha
BBP01025 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.781317  H Acceptors
H Donor LogD (pH = 5.5) 6.276113 
LogD (pH = 7.4) 6.276113  Log P 6.276113 
Molar Refractivity 133.9819 cm3 Polarizability 53.36447 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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