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30244-37-2 molecular structure
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(1'S,2R,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',5',7',9',10'-pentakis(acetyloxy)-1'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadecan]-11'-en-13'-yl acetate

ChemBase ID: 304109
Molecular Formular: C32H44O14
Molecular Mass: 652.68336
Monoisotopic Mass: 652.27310609
SMILES and InChIs

SMILES:
C12=C([C@H](C[C@](C1(C)C)([C@H]([C@H]1[C@]([C@H]([C@@H]2OC(=O)C)OC(=O)C)([C@H](C[C@@H]([C@@]21CO2)OC(=O)C)OC(=O)C)C)OC(=O)C)O)OC(=O)C)C
Canonical SMILES:
CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C)[C@@H]3[C@@]4(CO4)[C@@H](OC(=O)C)C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C
InChI:
InChI=1S/C32H44O14/c1-14-21(41-15(2)33)12-32(39)28(46-20(7)38)26-30(10,22(42-16(3)34)11-23(43-17(4)35)31(26)13-40-31)27(45-19(6)37)25(44-18(5)36)24(14)29(32,8)9/h21-23,25-28,39H,11-13H2,1-10H3/t21-,22-,23-,25+,26-,27-,28-,30+,31+,32+/m0/s1
InChIKey:
LUTPIRPNUNHFEV-MBMCFSISSA-N

Cite this record

CBID:304109 http://www.chembase.cn/molecule-304109.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1'S,2R,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',5',7',9',10'-pentakis(acetyloxy)-1'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadecan]-11'-en-13'-yl acetate
IUPAC Traditional name
(1'S,2R,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',5',7',9',10'-pentakis(acetyloxy)-1'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadecan]-11'-en-13'-yl acetate
Synonyms
1-Hydroxybaccatin I
CAS Number
30244-37-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00181
Data Source Data ID Price
BioBioPha
BBP00181 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.273396  H Acceptors
H Donor LogD (pH = 5.5) -0.45543465 
LogD (pH = 7.4) -0.45543525  Log P -0.45543465 
Molar Refractivity 152.8242 cm3 Polarizability 62.72497 Å3
Polar Surface Area 190.56 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Cryst. expand Show data source
Purity
98.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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