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164266020 molecular structure
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2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-{[(4-methoxyphenyl)methyl]carbamoyl}propanoate

ChemBase ID: 210110
Molecular Formular: C33H43NO7
Molecular Mass: 565.69702
Monoisotopic Mass: 565.30395272
SMILES and InChIs

SMILES:
[C@]12([C@@](C(=O)COC(=O)CCC(=O)NCc3ccc(cc3)OC)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
Canonical SMILES:
COc1ccc(cc1)CNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
InChI:
InChI=1S/C33H43NO7/c1-31-15-12-23(35)18-22(31)6-9-25-26(31)13-16-32(2)27(25)14-17-33(32,39)28(36)20-41-30(38)11-10-29(37)34-19-21-4-7-24(40-3)8-5-21/h4-5,7-8,18,25-27,39H,6,9-17,19-20H2,1-3H3,(H,34,37)/t25-,26+,27+,31+,32+,33+/m1/s1
InChIKey:
DWMAXTHVPVLOMZ-MXCDKWNYSA-N

Cite this record

CBID:210110 http://www.chembase.cn/molecule-210110.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-{[(4-methoxyphenyl)methyl]carbamoyl}propanoate
IUPAC Traditional name
2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-{[(4-methoxyphenyl)methyl]carbamoyl}propanoate
PubChem SID
164266020
PubChem CID
16403126

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403126 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.615004  H Acceptors
H Donor LogD (pH = 5.5) 3.8334546 
LogD (pH = 7.4) 3.833452  Log P 3.8334546 
Molar Refractivity 153.647 cm3 Polarizability 60.33122 Å3
Polar Surface Area 119.0 Å2 Rotatable Bonds 10 
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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