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164280514 molecular structure
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methyl (2S)-2-[(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]pentanamido]-4-(methylsulfanyl)butanoate

ChemBase ID: 224604
Molecular Formular: C30H51NO5S
Molecular Mass: 537.79464
Monoisotopic Mass: 537.34879474
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)N[C@H](C(=O)OC)CCSC)C)C
Canonical SMILES:
CSCC[C@@H](C(=O)OC)NC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
InChI:
InChI=1S/C30H51NO5S/c1-18(6-9-26(34)31-24(12-15-37-5)28(35)36-4)21-7-8-22-27-23(11-14-30(21,22)3)29(2)13-10-20(32)16-19(29)17-25(27)33/h18-25,27,32-33H,6-17H2,1-5H3,(H,31,34)/t18-,19+,20-,21-,22+,23+,24+,25+,27+,29+,30-/m1/s1
InChIKey:
OSYVCJNCFAAWMT-HXINMKBCSA-N

Cite this record

CBID:224604 http://www.chembase.cn/molecule-224604.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-2-[(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]pentanamido]-4-(methylsulfanyl)butanoate
IUPAC Traditional name
methyl (2S)-2-[(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]pentanamido]-4-(methylsulfanyl)butanoate
PubChem SID
164280514
PubChem CID
52994330

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52994330 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.611544  H Acceptors
H Donor LogD (pH = 5.5) 3.9741077 
LogD (pH = 7.4) 3.9741066  Log P 3.974109 
Molar Refractivity 148.429 cm3 Polarizability 59.347088 Å3
Polar Surface Area 95.86 Å2 Rotatable Bonds 10 
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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