(1R,1'R,2R,3'R,4S,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-4-hydroxy-4',5,6',12',17',17'-hexamethyl-18'-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl acetate

• ChemBase ID: 304480
• Molecular Formular: C37H56O11
• Molecular Mass: 676.83394
• Monoisotopic Mass: 676.38226261
• SMILES: C1[C@@H](C([C@H]2[C@]3(C1)[C@]1([C@@H](CC2)[C@]2([C@]([C@@H](C1)OC(=O)C)([C@@H]1[C@H](C2)O[C@]2(C[C@H]1C)O[C@@H]([C@]1(O[C@@H]21)C)O)C)C)C3)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
• Canonical SMILES: CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC[C@H]2[C@]2([C@@]1(C)[C@H]1[C@H](C)C[C@@]3(O[C@H]1C2)O[C@@H]([C@@]1([C@H]3O1)C)O)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C37H56O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-30,39-42H,8-16H2,1-7H3/t17-,19-,20+,21+,22+,23+,24-,25+,26+,27-,28+,29-,30+,32+,33-,34+,35-,36+,37-/m1/s1
• InChIKey: NEWMWGLPJQHSSQ-PSDKAYTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,1'R,2R,3'R,4S,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-4-hydroxy-4',5,6',12',17',17'-hexamethyl-18'-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0^1,^2^1.0^4,^1^2.0^5,^1^0.0^1^6,^2^1]docosane]-3'-yl acetate
• IUPAC Traditional name: (1R,1'R,2R,3'R,4S,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-4-hydroxy-4',5,6',12',17',17'-hexamethyl-18'-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0^1,^2^1.0^4,^1^2.0^5,^1^0.0^1^6,^2^1]docosane]-3'-yl acetate
• Synonyms: Actein

Database IDs

• CAS Number: 18642-44-9

CALCULATED PROPERTIES

• Acid pKa: 11.072582
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): 2.7489588
• LogD (pH = 7.4): 2.748868
• Log P: 2.74896
• Molar Refractivity: 168.0736 cm^3
• Polarizability: 69.16416 Å^3
• Polar Surface Area: 156.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5