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164280504 molecular structure
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(4R)-N-cyclopropyl-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]pentanamide

ChemBase ID: 224594
Molecular Formular: C27H45NO3
Molecular Mass: 431.6511
Monoisotopic Mass: 431.33994431
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)NC1CC1)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)NC1CC1)C)C)O)C
InChI:
InChI=1S/C27H45NO3/c1-16(4-9-24(31)28-18-5-6-18)20-7-8-21-25-22(11-13-27(20,21)3)26(2)12-10-19(29)14-17(26)15-23(25)30/h16-23,25,29-30H,4-15H2,1-3H3,(H,28,31)/t16-,17+,19-,20-,21+,22+,23+,25+,26+,27-/m1/s1
InChIKey:
DYVCWIDNNCVUOG-DPUIKJEASA-N

Cite this record

CBID:224594 http://www.chembase.cn/molecule-224594.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R)-N-cyclopropyl-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]pentanamide
IUPAC Traditional name
(4R)-N-cyclopropyl-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]pentanamide
PubChem SID
164280504
PubChem CID
50925620

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 50925620 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.811127  H Acceptors
H Donor LogD (pH = 5.5) 3.5956008 
LogD (pH = 7.4) 3.5956035  Log P 3.5956035 
Molar Refractivity 123.2039 cm3 Polarizability 49.259212 Å3
Polar Surface Area 69.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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