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164266010 molecular structure
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(1S,2S,5R,7R,9R,10R,11S,14R,15S)-14-acetyl-5-(acetyloxy)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-9-yl 2-(4-iodophenyl)acetate

ChemBase ID: 210100
Molecular Formular: C31H41IO6
Molecular Mass: 636.55811
Monoisotopic Mass: 636.19478703
SMILES and InChIs

SMILES:
[C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@@H](C[C@H]3OC(=O)Cc3ccc(I)cc3)C[C@H](OC(=O)C)CC4)C)CC2)CC[C@@]1(C(=O)C)O)C
Canonical SMILES:
CC(=O)O[C@@H]1CC[C@]2([C@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)OC(=O)Cc1ccc(cc1)I)C
InChI:
InChI=1S/C31H41IO6/c1-18(33)31(36)14-11-25-28-24(10-13-30(25,31)4)29(3)12-9-23(37-19(2)34)16-21(29)17-26(28)38-27(35)15-20-5-7-22(32)8-6-20/h5-8,21,23-26,28,36H,9-17H2,1-4H3/t21-,23-,24+,25+,26-,28-,29+,30+,31+/m1/s1
InChIKey:
RDEFJHHSORNCMD-JYIXAWCMSA-N

Cite this record

CBID:210100 http://www.chembase.cn/molecule-210100.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,5R,7R,9R,10R,11S,14R,15S)-14-acetyl-5-(acetyloxy)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-9-yl 2-(4-iodophenyl)acetate
IUPAC Traditional name
(1S,2S,5R,7R,9R,10R,11S,14R,15S)-14-acetyl-5-(acetyloxy)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-9-yl 2-(4-iodophenyl)acetate
PubChem SID
164266010
PubChem CID
16403120

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403120 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.699515  H Acceptors
H Donor LogD (pH = 5.5) 5.576283 
LogD (pH = 7.4) 5.576281  Log P 5.576283 
Molar Refractivity 152.2866 cm3 Polarizability 60.755817 Å3
Polar Surface Area 89.9 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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