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164251394 molecular structure
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(8S)-6-(2-hydroxy-2-phenylethyl)-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

ChemBase ID: 195484
Molecular Formular: C28H25N3O3
Molecular Mass: 451.5164
Monoisotopic Mass: 451.18959168
SMILES and InChIs

SMILES:
N12[C@H](C(=O)N(CC1=O)CC(c1ccccc1)O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
Canonical SMILES:
OC(c1ccccc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
InChI:
InChI=1S/C28H25N3O3/c32-24(18-9-3-1-4-10-18)16-30-17-25(33)31-23(28(30)34)15-21-20-13-7-8-14-22(20)29-26(21)27(31)19-11-5-2-6-12-19/h1-14,23-24,27,29,32H,15-17H2/t23-,24?,27?/m0/s1
InChIKey:
MAXJDDNQLDCTFP-HVNPKJTBSA-N

Cite this record

CBID:195484 http://www.chembase.cn/molecule-195484.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(8S)-6-(2-hydroxy-2-phenylethyl)-2-phenyl-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)-6-(2-hydroxy-2-phenylethyl)-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem SID
164251394
PubChem CID
16398587

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16398587 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.056737  H Acceptors
H Donor LogD (pH = 5.5) 3.110245 
LogD (pH = 7.4) 3.110245  Log P 3.110245 
Molar Refractivity 128.8898 cm3 Polarizability 51.030785 Å3
Polar Surface Area 76.64 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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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