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164266018 molecular structure
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methyl 2-[2-({[(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(1H-indol-3-yl)propanoate

ChemBase ID: 210108
Molecular Formular: C35H45N3O5
Molecular Mass: 587.7489
Monoisotopic Mass: 587.33592156
SMILES and InChIs

SMILES:
[C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=NOCC(=O)NC(C(=O)OC)Cc5c[nH]c6c5cccc6)CC4)CC3)C)CC2)CC[C@@H]1C(=O)C)C
Canonical SMILES:
COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
InChI:
InChI=1S/C35H45N3O5/c1-21(39)27-11-12-28-26-10-9-23-18-24(13-15-34(23,2)29(26)14-16-35(27,28)3)38-43-20-32(40)37-31(33(41)42-4)17-22-19-36-30-8-6-5-7-25(22)30/h5-8,18-19,26-29,31,36H,9-17,20H2,1-4H3,(H,37,40)/t26-,27+,28-,29-,31?,34-,35+/m0/s1
InChIKey:
KNVVNPTUMKQDSI-YXALSXGWSA-N

Cite this record

CBID:210108 http://www.chembase.cn/molecule-210108.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-[2-({[(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(1H-indol-3-yl)propanoate
IUPAC Traditional name
methyl 2-[2-({[(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(1H-indol-3-yl)propanoate
PubChem SID
164266018
PubChem CID
71753233

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71753233 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.174142  H Acceptors
H Donor LogD (pH = 5.5) 5.3711357 
LogD (pH = 7.4) 5.3783917  Log P 5.3784914 
Molar Refractivity 164.8659 cm3 Polarizability 65.5595 Å3
Polar Surface Area 109.85 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Description
Z/E & Diastereomers expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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