(1S,2S)-2-[(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]-1-[(2S)-4-methyl-5-oxooxolan-2-yl]propyl acetate

• ChemBase ID: 304184
• Molecular Formular: C31H42O11
• Molecular Mass: 590.65858
• Monoisotopic Mass: 590.27271216
• SMILES: [C@@]123[C@@H](CC[C@@H]4[C@@]5([C@@H]1O)CC[C@]1([C@@H]([C@](C4=O)(O)O5)[C@H]1[C@@H]([C@@H]([C@H]1OC(=O)C(C1)C)OC(=O)C)C)C)C(O[C@@H]2CC(=O)O3)(C)C
• Canonical SMILES: CC(=O)O[C@@H]([C@H]([C@@H]1[C@H]2[C@]1(C)CC[C@@]13O[C@]2(O)C(=O)[C@@H]1CC[C@@H]1[C@@]2([C@H]3O)OC(=O)C[C@H]2OC1(C)C)C)[C@@H]1CC(C(=O)O1)C
• InChI: InChI=1S/C31H42O11/c1-13-11-17(39-25(13)35)22(38-15(3)32)14(2)21-23-28(21,6)9-10-29-16(24(34)31(23,37)42-29)7-8-18-27(4,5)40-19-12-20(33)41-30(18,19)26(29)36/h13-14,16-19,21-23,26,36-37H,7-12H2,1-6H3/t13?,14-,16-,17-,18-,19+,21+,22-,23-,26-,28+,29+,30+,31-/m0/s1
• InChIKey: XVOAOTAZULSEBL-ZFEIYXHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-[(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0^1,^1^3.0^3,^7.0^3,^1^0.0^1^6,^1^8]henicosan-17-yl]-1-[(2S)-4-methyl-5-oxooxolan-2-yl]propyl acetate
• IUPAC Traditional name: (1S,2S)-2-[(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0^1,^1^3.0^3,^7.0^3,^1^0.0^1^6,^1^8]henicosan-17-yl]-1-[(2S)-4-methyl-5-oxooxolan-2-yl]propyl acetate
• Synonyms: 24,25-Dihydropreschisanartanin; Pre-schisanartanin B

Database IDs

• CAS Number: 1033288-92-4

CALCULATED PROPERTIES

• Acid pKa: 10.1015625
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.193897
• LogD (pH = 7.4): 2.1930463
• Log P: 2.193908
• Molar Refractivity: 141.4439 cm^3
• Polarizability: 57.93409 Å^3
• Polar Surface Area: 154.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Cryst.