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164280640 molecular structure
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(4R)-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]-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide

ChemBase ID: 224730
Molecular Formular: C29H47N3O3S
Molecular Mass: 517.76678
Monoisotopic Mass: 517.33381338
SMILES and InChIs

SMILES:
s1c(nnc1C(C)C)NC(=O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)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)Nc1nnc(s1)C(C)C)C)C)O)C
InChI:
InChI=1S/C29H47N3O3S/c1-16(2)26-31-32-27(36-26)30-24(35)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(33)14-18(28)15-23(25)34/h16-23,25,33-34H,6-15H2,1-5H3,(H,30,32,35)/t17-,18+,19-,20-,21+,22+,23+,25+,28+,29-/m1/s1
InChIKey:
MJTOZAWNQCWJAU-QMZZWRFISA-N

Cite this record

CBID:224730 http://www.chembase.cn/molecule-224730.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R)-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]-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide
IUPAC Traditional name
(4R)-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]-N-(5-isopropyl-1,3,4-thiadiazol-2-yl)pentanamide
PubChem SID
164280640
PubChem CID
52994363

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52994363 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.445306  H Acceptors
H Donor LogD (pH = 5.5) 4.9734845 
LogD (pH = 7.4) 4.973119  Log P 4.97349 
Molar Refractivity 145.9977 cm3 Polarizability 56.4289 Å3
Polar Surface Area 95.34 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

REFERENCES

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PATENTS

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