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164266241 molecular structure
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2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-{[2-(1H-indol-3-yl)ethyl]carbamoyl}propanoate

ChemBase ID: 210331
Molecular Formular: C35H44N2O7
Molecular Mass: 604.73306
Monoisotopic Mass: 604.31485176
SMILES and InChIs

SMILES:
[C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCc3c[nH]c4c3cccc4)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O)O)C
Canonical SMILES:
O=C(CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)NCCc1c[nH]c2c1cccc2
InChI:
InChI=1S/C35H44N2O7/c1-33-14-11-23(38)17-22(33)7-8-25-26-12-15-35(43,34(26,2)18-28(39)32(25)33)29(40)20-44-31(42)10-9-30(41)36-16-13-21-19-37-27-6-4-3-5-24(21)27/h3-6,17,19,25-26,28,32,37,39,43H,7-16,18,20H2,1-2H3,(H,36,41)/t25-,26-,28-,32+,33-,34-,35-/m0/s1
InChIKey:
YFPKYHHHAXMGJY-IJZXEKKASA-N

Cite this record

CBID:210331 http://www.chembase.cn/molecule-210331.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-{[2-(1H-indol-3-yl)ethyl]carbamoyl}propanoate
IUPAC Traditional name
2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-{[2-(1H-indol-3-yl)ethyl]carbamoyl}propanoate
PubChem SID
164266241
PubChem CID
16403238

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403238 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.609432  H Acceptors
H Donor LogD (pH = 5.5) 3.0697842 
LogD (pH = 7.4) 3.0697818  Log P 3.0697844 
Molar Refractivity 164.6178 cm3 Polarizability 65.46016 Å3
Polar Surface Area 145.79 Å2 Rotatable Bonds 10 
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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