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164266019 molecular structure
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(1S,2R,5R,10R,11S,14R,15S)-14-acetyl-14-(acetyloxy)-2,8,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-5-yl butanoate

ChemBase ID: 210109
Molecular Formular: C28H40O5
Molecular Mass: 456.6142
Monoisotopic Mass: 456.28757438
SMILES and InChIs

SMILES:
C12=C[C@H](OC(=O)CCC)CC[C@@]1([C@@H]1[C@@H](C=C2C)[C@H]2[C@@]([C@@](CC2)(OC(=O)C)C(=O)C)(CC1)C)C
Canonical SMILES:
CCCC(=O)O[C@@H]1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C)C
InChI:
InChI=1S/C28H40O5/c1-7-8-25(31)32-20-9-12-26(5)22-10-13-27(6)23(21(22)15-17(2)24(26)16-20)11-14-28(27,18(3)29)33-19(4)30/h15-16,20-23H,7-14H2,1-6H3/t20-,21-,22+,23+,26-,27+,28+/m1/s1
InChIKey:
VWKIFEBMJRFARL-CXEOFENMSA-N

Cite this record

CBID:210109 http://www.chembase.cn/molecule-210109.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,5R,10R,11S,14R,15S)-14-acetyl-14-(acetyloxy)-2,8,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-5-yl butanoate
IUPAC Traditional name
(1S,2R,5R,10R,11S,14R,15S)-14-acetyl-14-(acetyloxy)-2,8,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-5-yl butanoate
PubChem SID
164266019
PubChem CID
16403125

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403125 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.829681  H Acceptors
H Donor LogD (pH = 5.5) 4.898636 
LogD (pH = 7.4) 4.898636  Log P 4.898636 
Molar Refractivity 127.9322 cm3 Polarizability 50.504803 Å3
Polar Surface Area 69.67 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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