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111917-59-0 molecular structure
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(1R,2R,4R,6S,8S,9S,10S,11S,13S)-2,8-bis(acetyloxy)-6-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecan-11-yl acetate

ChemBase ID: 304536
Molecular Formular: C26H34O9
Molecular Mass: 490.54276
Monoisotopic Mass: 490.22028267
SMILES and InChIs

SMILES:
C1[C@@H](C([C@@H]2[C@@]([C@H]1OC(=O)C)([C@H]1[C@]3([C@H](C2=O)OC(=O)C)C(=O)C(=C)[C@H](C[C@@H]1OC(=O)C)C3)C)(C)C)O
Canonical SMILES:
CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)[C@@H](OC(=O)C)C[C@@H](C([C@H]1C(=O)[C@@H]3OC(=O)C)(C)C)O)C(=O)C2=C
InChI:
InChI=1S/C26H34O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(34-13(3)28)9-17(30)24(5,6)21(25)19(31)23(35-14(4)29)26(20,10-15)22(11)32/h15-18,20-21,23,30H,1,8-10H2,2-7H3/t15?,16-,17-,18-,20-,21+,23-,25-,26-/m0/s1
InChIKey:
WQVYSFSBBFDGRG-MPYNHMCHSA-N

Cite this record

CBID:304536 http://www.chembase.cn/molecule-304536.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,4R,6S,8S,9S,10S,11S,13S)-2,8-bis(acetyloxy)-6-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecan-11-yl acetate
IUPAC Traditional name
(1R,2R,4R,6S,8S,9S,10S,11S,13S)-2,8-bis(acetyloxy)-6-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecan-11-yl acetate
Synonyms
Adenanthin
CAS Number
111917-59-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00759
Data Source Data ID Price
BioBioPha
BBP00759 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.116949  H Acceptors
H Donor LogD (pH = 5.5) 1.3025755 
LogD (pH = 7.4) 1.3025753  Log P 1.3025755 
Molar Refractivity 120.4313 cm3 Polarizability 48.66421 Å3
Polar Surface Area 133.27 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
98.5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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