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164256509 molecular structure
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(8S)-2-(3,4-dimethoxyphenyl)-6-(furan-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

ChemBase ID: 200599
Molecular Formular: C27H25N3O5
Molecular Mass: 471.5045
Monoisotopic Mass: 471.17942092
SMILES and InChIs

SMILES:
N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1occc1)c1c([nH]3)cccc1)c1cc(c(cc1)OC)OC
Canonical SMILES:
COc1cc(ccc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccco1
InChI:
InChI=1S/C27H25N3O5/c1-33-22-10-9-16(12-23(22)34-2)26-25-19(18-7-3-4-8-20(18)28-25)13-21-27(32)29(15-24(31)30(21)26)14-17-6-5-11-35-17/h3-12,21,26,28H,13-15H2,1-2H3/t21-,26?/m0/s1
InChIKey:
IWNDJNJZIWFDHF-GVNKFJBHSA-N

Cite this record

CBID:200599 http://www.chembase.cn/molecule-200599.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(8S)-2-(3,4-dimethoxyphenyl)-6-(furan-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
IUPAC Traditional name
(8S)-2-(3,4-dimethoxyphenyl)-6-(furan-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem SID
164256509
PubChem CID
16399673

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16399673 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.169891  H Acceptors
H Donor LogD (pH = 5.5) 2.4854841 
LogD (pH = 7.4) 2.4854841  Log P 2.4854841 
Molar Refractivity 128.2446 cm3 Polarizability 50.457653 Å3
Polar Surface Area 88.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

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PATENTS

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