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164266213 molecular structure
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4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-15-methyl-2-[(1E)-{[2-(piperidin-1-yl)ethyl]imino}methyl]tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

ChemBase ID: 210303
Molecular Formular: C36H56N2O8
Molecular Mass: 644.83844
Monoisotopic Mass: 644.40366676
SMILES and InChIs

SMILES:
[C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@@H](OC4OC(C(C(C4)O)O)C)CC3)(CC[C@@H]12)O)/C=N/CCN1CCCCC1)C)O
Canonical SMILES:
O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@]2([C@]1(/C=N/CCN1CCCCC1)CC[C@@H](C2)OC1CC(O)C(C(O1)C)O)O)O
InChI:
InChI=1S/C36H56N2O8/c1-23-32(41)29(39)19-31(45-23)46-25-6-11-34(22-37-14-17-38-15-4-3-5-16-38)27-7-10-33(2)26(24-18-30(40)44-21-24)9-13-36(33,43)28(27)8-12-35(34,42)20-25/h18,22-23,25-29,31-32,39,41-43H,3-17,19-21H2,1-2H3/b37-22+/t23?,25-,26+,27-,28+,29?,31?,32?,33+,34-,35-,36-/m0/s1
InChIKey:
BPEFBUCRELMZJR-PUBKAZNHSA-N

Cite this record

CBID:210303 http://www.chembase.cn/molecule-210303.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-15-methyl-2-[(1E)-{[2-(piperidin-1-yl)ethyl]imino}methyl]tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one
IUPAC Traditional name
4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-15-methyl-2-[(1E)-{[2-(piperidin-1-yl)ethyl]imino}methyl]tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-5H-furan-2-one
PubChem SID
164266213
PubChem CID
16403225

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403225 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.1869683  H Acceptors
H Donor LogD (pH = 5.5) -1.33042 
LogD (pH = 7.4) 0.47596613  Log P 0.5638145 
Molar Refractivity 172.3907 cm3 Polarizability 68.61983 Å3
Polar Surface Area 141.28 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

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PATENTS

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