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164265955 molecular structure
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4-[(4-{[(1S,2R,10R,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)methyl]cyclohexane-1-carboxylic acid

ChemBase ID: 210045
Molecular Formular: C31H45NO6
Molecular Mass: 527.6921
Monoisotopic Mass: 527.32468817
SMILES and InChIs

SMILES:
[C@@]12(C(=CC(=O)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CCC1OC(=O)CCC(=O)NCC1CCC(C(=O)O)CC1)C)C
Canonical SMILES:
O=C(CCC(=O)OC1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)NCC1CCC(CC1)C(=O)O
InChI:
InChI=1S/C31H45NO6/c1-30-15-13-22(33)17-21(30)7-8-23-24-9-10-26(31(24,2)16-14-25(23)30)38-28(35)12-11-27(34)32-18-19-3-5-20(6-4-19)29(36)37/h17,19-20,23-26H,3-16,18H2,1-2H3,(H,32,34)(H,36,37)/t19?,20?,23-,24-,25-,26?,30-,31-/m0/s1
InChIKey:
IABIDMZHVGWLMT-OEBJEUBGSA-N

Cite this record

CBID:210045 http://www.chembase.cn/molecule-210045.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(4-{[(1S,2R,10R,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)methyl]cyclohexane-1-carboxylic acid
IUPAC Traditional name
4-[(4-{[(1S,2R,10R,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)methyl]cyclohexane-1-carboxylic acid
PubChem SID
164265955
PubChem CID
16403086

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403086 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.416593  H Acceptors
H Donor LogD (pH = 5.5) 3.2688768 
LogD (pH = 7.4) 1.5100151  Log P 4.385173 
Molar Refractivity 143.1784 cm3 Polarizability 56.523064 Å3
Polar Surface Area 109.77 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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REFERENCES

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PATENTS

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