(1R,2R,4S,8R,10R,14S,17S,18R)-14-hydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one

• ChemBase ID: 304201
• Molecular Formular: C33H52O7
• Molecular Mass: 560.76178
• Monoisotopic Mass: 560.371304
• SMILES: [C@@H]12[C@@H](C[C@@H]3[C@](C1)([C@@H]1C(=CC3=O)[C@]3([C@](CC1)([C@H](CC3)[C@@]1([C@@H](CCC(C)(C)O)OC(O1)(C)C)C)C)O)C)OC(O2)(C)C
• Canonical SMILES: O=C1C=C2[C@@H]([C@@]3([C@H]1C[C@H]1OC(O[C@H]1C3)(C)C)C)CC[C@]1([C@@]2(O)CC[C@@H]1[C@@]1(C)OC(O[C@@H]1CCC(O)(C)C)(C)C)C
• InChI: InChI=1S/C33H52O7/c1-27(2,35)13-12-26-32(9,40-29(5,6)39-26)25-11-15-33(36)20-16-22(34)21-17-23-24(38-28(3,4)37-23)18-30(21,7)19(20)10-14-31(25,33)8/h16,19,21,23-26,35-36H,10-15,17-18H2,1-9H3/t19-,21-,23+,24-,25-,26+,30+,31+,32+,33+/m0/s1
• InChIKey: WXFMGCVRGSIXOB-APTIWFLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4S,8R,10R,14S,17S,18R)-14-hydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.0^2,^1^0.0^4,^8.0^1^4,^1^8]icos-12-en-11-one
• IUPAC Traditional name: (1R,2R,4S,8R,10R,14S,17S,18R)-14-hydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.0^2,^1^0.0^4,^8.0^1^4,^1^8]icos-12-en-11-one
• Synonyms: 20-Hydroxyecdysone 2,3:20,22-diacetonide; Ecdysterone 2,3:20,22-diacetonide

Database IDs

• CAS Number: 22798-98-7

CALCULATED PROPERTIES

• Acid pKa: 13.766584
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 4.0147114
• LogD (pH = 7.4): 4.0147114
• Log P: 4.0147114
• Molar Refractivity: 153.2898 cm^3
• Polarizability: 60.99324 Å^3
• Polar Surface Area: 94.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Cryst.