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143519-04-4 molecular structure
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(1R,2R,5S,7R,10R,11R,14S,15R)-14-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate

ChemBase ID: 305113
Molecular Formular: C32H52O3
Molecular Mass: 484.75348
Monoisotopic Mass: 484.39164552
SMILES and InChIs

SMILES:
C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@H](CC2)C(=C)CCC(C(=C)C)O)C)C)C)(C)C)OC(=O)C
Canonical SMILES:
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2C(=C)CCC(C(=C)C)O)C)C
InChI:
InChI=1S/C32H52O3/c1-20(2)25(34)12-10-21(3)23-14-18-31(8)24(23)11-13-27-30(7)17-16-28(35-22(4)33)29(5,6)26(30)15-19-32(27,31)9/h23-28,34H,1,3,10-19H2,2,4-9H3/t23-,24-,25?,26+,27-,28+,30+,31-,32-/m1/s1
InChIKey:
JQZGFSMFYISVKP-MSFIPKIASA-N

Cite this record

CBID:305113 http://www.chembase.cn/molecule-305113.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,5S,7R,10R,11R,14S,15R)-14-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate
IUPAC Traditional name
(1R,2R,5S,7R,10R,11R,14S,15R)-14-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate
Synonyms
3-Acetoxy-24-hydroxydammara-20,25-diene
CAS Number
143519-04-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01515
Data Source Data ID Price
BioBioPha
BBP01515 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.098928  H Acceptors
H Donor LogD (pH = 5.5) 7.076512 
LogD (pH = 7.4) 7.076512  Log P 7.076512 
Molar Refractivity 143.3333 cm3 Polarizability 57.673347 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Powder expand Show data source

DETAILS

DETAILS

REFERENCES

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PATENTS

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