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128255-08-3 molecular structure
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[(1S)-1-[(1S,2R,5S,10S,11S,14S,15S)-5-methoxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]ethyl]dimethylamine

ChemBase ID: 304169
Molecular Formular: C24H41NO
Molecular Mass: 359.58844
Monoisotopic Mass: 359.31881494
SMILES and InChIs

SMILES:
C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC[C@@H]1[C@H](C)N(C)C)C)OC
Canonical SMILES:
CO[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](N(C)C)C)C)C1)C
InChI:
InChI=1S/C24H41NO/c1-16(25(4)5)20-9-10-21-19-8-7-17-15-18(26-6)11-13-23(17,2)22(19)12-14-24(20,21)3/h7,16,18-22H,8-15H2,1-6H3/t16-,18-,19-,20+,21-,22-,23-,24+/m0/s1
InChIKey:
ZTNBSFMIFOLVCM-MCTVSQGJSA-N

Cite this record

CBID:304169 http://www.chembase.cn/molecule-304169.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1S)-1-[(1S,2R,5S,10S,11S,14S,15S)-5-methoxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]ethyl]dimethylamine
IUPAC Traditional name
[(1S)-1-[(1S,2R,5S,10S,11S,14S,15S)-5-methoxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]ethyl]dimethylamine
Synonyms
Pachyaximine A
CAS Number
128255-08-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00274
Data Source Data ID Price
BioBioPha
BBP00274 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2456212  LogD (pH = 7.4) 1.9219906 
Log P 4.725731  Molar Refractivity 111.2628 cm3
Polarizability 44.03536 Å3 Polar Surface Area 12.47 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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