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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
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ChemBase ID:
224604
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Molecular Formular:
C30H51NO5S
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Molecular Mass:
537.79464
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Monoisotopic Mass:
537.34879474
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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
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Cite this record
CBID:224604 http://www.chembase.cn/molecule-224604.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.611544
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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3.9741077
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LogD (pH = 7.4)
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3.9741066
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Log P
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3.974109
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Molar Refractivity
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148.429 cm3
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Polarizability
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59.347088 Å3
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Polar Surface Area
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95.86 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent