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164266191 molecular structure
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2-[(2S,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),3,6-trien-14-yl]-2-oxoethyl acetate

ChemBase ID: 210281
Molecular Formular: C23H28O5
Molecular Mass: 384.46542
Monoisotopic Mass: 384.193674
SMILES and InChIs

SMILES:
C12=CC[C@@]3([C@@](C(=O)COC(=O)C)(CC[C@H]3[C@@H]2CCC2=CC(=O)C=C[C@]12C)O)C
Canonical SMILES:
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2=CC(=O)C=C[C@]12C
InChI:
InChI=1S/C23H28O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h6-7,9,12,17,19,27H,4-5,8,10-11,13H2,1-3H3/t17-,19+,21+,22+,23+/m1/s1
InChIKey:
SBUSWJGDMXBNFJ-GACAOOTBSA-N

Cite this record

CBID:210281 http://www.chembase.cn/molecule-210281.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2S,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),3,6-trien-14-yl]-2-oxoethyl acetate
IUPAC Traditional name
2-[(2S,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),3,6-trien-14-yl]-2-oxoethyl acetate
PubChem SID
164266191
PubChem CID
11876453

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11876453 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.606713  H Acceptors
H Donor LogD (pH = 5.5) 2.6173005 
LogD (pH = 7.4) 2.617298  Log P 2.6173007 
Molar Refractivity 106.9023 cm3 Polarizability 40.994537 Å3
Polar Surface Area 80.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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

PATENTS

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