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164256003 molecular structure
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(8S)-2-(2,3-dimethoxyphenyl)-6-[(4-methoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

ChemBase ID: 200093
Molecular Formular: C30H29N3O5
Molecular Mass: 511.56836
Monoisotopic Mass: 511.21072104
SMILES and InChIs

SMILES:
N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1ccc(cc1)OC)c1c([nH]3)cccc1)c1c(c(OC)ccc1)OC
Canonical SMILES:
COc1ccc(cc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2OC)OC)[nH]c2c1cccc2
InChI:
InChI=1S/C30H29N3O5/c1-36-19-13-11-18(12-14-19)16-32-17-26(34)33-24(30(32)35)15-22-20-7-4-5-9-23(20)31-27(22)28(33)21-8-6-10-25(37-2)29(21)38-3/h4-14,24,28,31H,15-17H2,1-3H3/t24-,28?/m0/s1
InChIKey:
MJEXMEBZQKEQNJ-ZZDYIDRTSA-N

Cite this record

CBID:200093 http://www.chembase.cn/molecule-200093.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(8S)-2-(2,3-dimethoxyphenyl)-6-[(4-methoxyphenyl)methyl]-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-(2,3-dimethoxyphenyl)-6-[(4-methoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem SID
164256003
PubChem CID
16399558

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16399558 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.167736  H Acceptors
H Donor LogD (pH = 5.5) 3.2675662 
LogD (pH = 7.4) 3.2675662  Log P 3.2675662 
Molar Refractivity 142.3169 cm3 Polarizability 56.10867 Å3
Polar Surface Area 84.1 Å2 Rotatable Bonds
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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PATENTS

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