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164265954 molecular structure
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N-[(10S)-14-[(3-hydroxypropyl)amino]-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

ChemBase ID: 210044
Molecular Formular: C24H30N2O6
Molecular Mass: 442.5048
Monoisotopic Mass: 442.21038669
SMILES and InChIs

SMILES:
c12c(cc(=O)c(cc2)NCCCO)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
Canonical SMILES:
OCCCNc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C
InChI:
InChI=1S/C24H30N2O6/c1-14(28)26-18-8-6-15-12-21(30-2)23(31-3)24(32-4)22(15)16-7-9-19(25-10-5-11-27)20(29)13-17(16)18/h7,9,12-13,18,27H,5-6,8,10-11H2,1-4H3,(H,25,29)(H,26,28)/t18-/m0/s1
InChIKey:
HDIMTXPJVONEQX-SFHVURJKSA-N

Cite this record

CBID:210044 http://www.chembase.cn/molecule-210044.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(10S)-14-[(3-hydroxypropyl)amino]-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide
IUPAC Traditional name
N-[(10S)-14-[(3-hydroxypropyl)amino]-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide
PubChem SID
164265954
PubChem CID
6574383

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6574383 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.071875  H Acceptors
H Donor LogD (pH = 5.5) 0.5097001 
LogD (pH = 7.4) 0.51435864  Log P 0.51441836 
Molar Refractivity 124.2142 cm3 Polarizability 46.458954 Å3
Polar Surface Area 106.12 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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