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(8S)-6-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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ChemBase ID:
200456
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Molecular Formular:
C29H25N3O5
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Molecular Mass:
495.5259
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Monoisotopic Mass:
495.17942092
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SMILES and InChIs
SMILES:
N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1cc2c(OCO2)cc1)c1c([nH]3)cccc1)c1cc(OC)ccc1
Canonical SMILES:
COc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccc2c(c1)OCO2
InChI:
InChI=1S/C29H25N3O5/c1-35-19-6-4-5-18(12-19)28-27-21(20-7-2-3-8-22(20)30-27)13-23-29(34)31(15-26(33)32(23)28)14-17-9-10-24-25(11-17)37-16-36-24/h2-12,23,28,30H,13-16H2,1H3/t23-,28?/m0/s1
InChIKey:
YHOOWQNZDNFHNU-UHFKCPIBSA-N
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Cite this record
CBID:200456 http://www.chembase.cn/molecule-200456.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(8S)-6-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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IUPAC Traditional name
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(8S)-6-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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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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15.169898
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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3.2061422
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LogD (pH = 7.4)
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3.2061422
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Log P
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3.2061422
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Molar Refractivity
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135.1574 cm3
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Polarizability
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53.534676 Å3
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Polar Surface Area
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84.1 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
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