[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-Acetyloxy-2-[[(3R,8S,9R,10R,13S,14R,16R,17S)-3,17-Dihydroxy-10,13-Dimethyl-17-[(2S)-6-Methyl-3-Oxoheptan-2-Yl]-1,2,3,4,7,8,9,11,12,14,15,16-Dodecahydrocyclopenta[a]Phenanthren-16-Yl]Oxy]-5-Hydroxyoxan-4-Yl]Oxy-4,5-Dihydroxyoxan-3-Yl] 4-Methoxybenzoate
[CAS# 145075-81-6]

Identification

• Name: [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-Acetyloxy-2-[[(3R,8S,9R,10R,13S,14R,16R,17S)-3,17-Dihydroxy-10,13-Dimethyl-17-[(2S)-6-Methyl-3-Oxoheptan-2-Yl]-1,2,3,4,7,8,9,11,12,14,15,16-Dodecahydrocyclopenta[a]Phenanthren-16-Yl]Oxy]-5-Hydroxyoxan-4-Yl]Oxy-4,5-Dihydroxyoxan-3-Yl] 4-Methoxybenzoate
• Synonyms: [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-Acetoxy-2-[[(3R,8S,9R,10R,13S,14R,16R,17S)-17-[(1S)-1,5-Dimethyl-2-Oxo-Hexyl]-3,17-Dihydroxy-10,13-Dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-Dodecahydrocyclopenta[A]Phenanthren-16-Yl]Oxy]-5-Hydroxy-Tetrahydropyran-4-Yl]Oxy-4,5-Dihydroxy-Tetrahydropyran-3-Yl] 4-Methoxybenzoate; 4-Methoxybenzoic Acid [(2S,3R,4S,5R)-2-[[(2S,3R,4S,5S)-3-Acetoxy-2-[[(3R,8S,9R,10R,13S,14R,16R,17S)-17-[(1S)-1,5-Dimethyl-2-Oxohexyl]-3,17-Dihydroxy-10,13-Dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-Dodecahydrocyclopenta[A]Phenanthren-16-Yl]Oxy]-5-Hydroxy-4-Tetrahydropyranyl]Oxy]-4,5-Dihydroxy-3-Tetrahydropyranyl] Ester; 4-Methoxybenzoic Acid [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-Acetoxy-2-[[(3R,8S,9R,10R,13S,14R,16R,17S)-3,17-Dihydroxy-17-[(1S)-2-Keto-1,5-Dimethyl-Hexyl]-10,13-Dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-Dodecahydrocyclopenta[A]Phenanthren-16-Yl]Oxy]-5-Hydroxy-Tetrahydropyran-4-Yl]Oxy-4,5-Dihydroxy-Tetrahydropyran-3-Yl] Ester
• Molecular Formula: C₄₇H₆₈O₁₅
• Molecular Weight: 873.05
• CAS Registry Number: 145075-81-6
• SMILES: [C@@H]45[C@@]([C@](O)([C@H](O[C@@H]3OC[C@H](O)[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1OC(=O)C2=CC=C(OC)C=C2)[C@H]3OC(=O)C)C4)[C@@H](C(=O)CCC(C)C)C)(CC[C@@H]6[C@@H]5CC=C7[C@@]6(CC[C@@H](O)C7)C)C
• InChI: 1S/C47H68O15/c1-24(2)8-15-34(50)25(3)47(55)37(21-33-31-14-11-28-20-29(49)16-18-45(28,5)32(31)17-19-46(33,47)6)60-44-41(59-26(4)48)39(36(52)23-58-44)62-43-40(38(53)35(51)22-57-43)61-42(54)27-9-12-30(56-7)13-10-27/h9-13,24-25,29,31-33,35-41,43-44,49,51-53,55H,8,14-23H2,1-7H3/t25-,29-,31+,32-,33-,35-,36+,37-,38+,39+,40-,41-,43+,44+,45+,46+,47-/m1/s1
• InChIKey: MPXTYZZFIJTPPA-JOQRFCRPSA-N

Properties

• Density: 1.32g/cm³ (Cal.)
• Boiling point: 932.464°C at 760 mmHg (Cal.)
• Flash point: 267.035°C (Cal.)