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164265936 molecular structure
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2-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-phenylpropanoic acid

ChemBase ID: 210026
Molecular Formular: C36H45NO9
Molecular Mass: 635.7438
Monoisotopic Mass: 635.30943203
SMILES and InChIs

SMILES:
[C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)Cc3ccccc3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)OC(=O)C)C
Canonical SMILES:
O=C(OCC(=O)[C@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)OC(=O)C)CCC(=O)NC(C(=O)O)Cc1ccccc1
InChI:
InChI=1S/C36H45NO9/c1-22(38)46-36(18-15-28-26-10-9-24-20-25(39)13-16-34(24,2)27(26)14-17-35(28,36)3)30(40)21-45-32(42)12-11-31(41)37-29(33(43)44)19-23-7-5-4-6-8-23/h4-8,20,26-29H,9-19,21H2,1-3H3,(H,37,41)(H,43,44)/t26-,27+,28+,29?,34+,35+,36+/m1/s1
InChIKey:
JVRXIUGBWIADGU-CGODEUEUSA-N

Cite this record

CBID:210026 http://www.chembase.cn/molecule-210026.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-phenylpropanoic acid
IUPAC Traditional name
2-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-phenylpropanoic acid
PubChem SID
164265936
PubChem CID
16403074

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403074 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7635078  H Acceptors
H Donor LogD (pH = 5.5) 2.6734033 
LogD (pH = 7.4) 1.1320902  Log P 4.410852 
Molar Refractivity 166.9202 cm3 Polarizability 65.88443 Å3
Polar Surface Area 153.14 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Description
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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