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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-{[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate
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ChemBase ID:
210083
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Molecular Formular:
C37H46N2O9
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Molecular Mass:
662.76914
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Monoisotopic Mass:
662.32033106
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SMILES and InChIs
SMILES:
[C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)OC)Cc3c[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:
COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)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
InChI:
InChI=1S/C37H46N2O9/c1-35-14-12-23(40)17-22(35)8-9-25-26-13-15-37(46,36(26,2)18-29(41)33(25)35)30(42)20-48-32(44)11-10-31(43)39-28(34(45)47-3)16-21-19-38-27-7-5-4-6-24(21)27/h4-7,17,19,25-26,28-29,33,38,41,46H,8-16,18,20H2,1-3H3,(H,39,43)/t25-,26-,28?,29-,33+,35-,36-,37-/m0/s1
InChIKey:
CVIXFRCVGLXZPR-YMGOPPNTSA-N
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Cite this record
CBID:210083 http://www.chembase.cn/molecule-210083.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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-{[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate
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IUPAC Traditional name
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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-{[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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11.966951
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H Acceptors
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7
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H Donor
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4
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LogD (pH = 5.5)
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2.905618
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LogD (pH = 7.4)
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2.9056072
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Log P
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2.905618
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Molar Refractivity
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175.2168 cm3
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Polarizability
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69.936584 Å3
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Polar Surface Area
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172.09 Å2
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Rotatable Bonds
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12
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Description
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Isomers
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Show
data source
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Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent