(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: 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

NAMES AND DATABASE IDS

Names

• 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[9.3.1.0^3,^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[9.3.1.0^3,^8]pentadecan]-11'-en-13'-yl acetate
• Synonyms: 1-Hydroxybaccatin I

Database IDs

• CAS Number: 30244-37-2

CALCULATED PROPERTIES

• Acid pKa: 13.273396
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.45543465
• LogD (pH = 7.4): -0.45543525
• Log P: -0.45543465
• Molar Refractivity: 152.8242 cm^3
• Polarizability: 62.72497 Å^3
• Polar Surface Area: 190.56 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Cryst.

Product Information

• Purity: 98.0