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164280562 molecular structure
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(4R)-1-(4-benzylpiperidin-1-yl)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentan-1-one

ChemBase ID: 224652
Molecular Formular: C36H55NO3
Molecular Mass: 549.8268
Monoisotopic Mass: 549.41819463
SMILES and InChIs

SMILES:
[C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CCC(=O)N1CCC(Cc2ccccc2)CC1)C)C
Canonical SMILES:
O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)N1CCC(CC1)Cc1ccccc1)C)C)O)C
InChI:
InChI=1S/C36H55NO3/c1-24(9-12-33(40)37-19-15-26(16-20-37)21-25-7-5-4-6-8-25)29-10-11-30-34-31(14-18-36(29,30)3)35(2)17-13-28(38)22-27(35)23-32(34)39/h4-8,24,26-32,34,38-39H,9-23H2,1-3H3/t24-,27+,28-,29-,30+,31+,32+,34+,35+,36-/m1/s1
InChIKey:
KSMXCWQLVADSMW-ZYFGXHGASA-N

Cite this record

CBID:224652 http://www.chembase.cn/molecule-224652.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R)-1-(4-benzylpiperidin-1-yl)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentan-1-one
IUPAC Traditional name
(4R)-1-(4-benzylpiperidin-1-yl)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentan-1-one
PubChem SID
164280562
PubChem CID
52994344

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52994344 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.296339  H Acceptors
H Donor LogD (pH = 5.5) 6.0694656 
LogD (pH = 7.4) 6.069473  Log P 6.069473 
Molar Refractivity 162.276 cm3 Polarizability 64.31741 Å3
Polar Surface Area 60.77 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

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PATENTS

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