(2R)-3-[(1R,2'S,3S,5S,5'R,6S)-3-[(E,2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-4-Hydroxy-2-[(3S)-1-Hydroxy-3-[(2S,3R,6S)-3-Methyl-1,7-Dioxaspiro[5.5]Undecan-2-Yl]Butyl]-3-Methylidenespiro[4a,7,8,8a-Tetrahydro-4H-Pyrano[5,6-b]Pyran-6,5'-Oxolane]-2'-Yl]But-3-En-2-Yl]-5'-Hydroxy-1-Methylspiro[4-Oxa-7-Thiabicyclo[4.1.0]Heptane-5,6'-Oxane]-2'-Yl]-2-Hydroxy-2-Methylpropanoic Acid
[CAS# 77739-71-0]

Identification

• Name: (2R)-3-[(1R,2'S,3S,5S,5'R,6S)-3-[(E,2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-4-Hydroxy-2-[(3S)-1-Hydroxy-3-[(2S,3R,6S)-3-Methyl-1,7-Dioxaspiro[5.5]Undecan-2-Yl]Butyl]-3-Methylidenespiro[4a,7,8,8a-Tetrahydro-4H-Pyrano[5,6-b]Pyran-6,5'-Oxolane]-2'-Yl]But-3-En-2-Yl]-5'-Hydroxy-1-Methylspiro[4-Oxa-7-Thiabicyclo[4.1.0]Heptane-5,6'-Oxane]-2'-Yl]-2-Hydroxy-2-Methylpropanoic Acid
• Synonyms: (2R)-3-[(1R,2'S,3S,5S,5'R,6S)-3-[(E,1R)-3-[(2S,2'R,4R,4As,6R,8Ar)-4-Hydroxy-2-[(3S)-1-Hydroxy-3-[(2S,3R,6S)-3-Methyl-1,7-Dioxaspiro[5.5]Undecan-2-Yl]Butyl]-3-Methylene-Spiro[4A,7,8,8A-Tetrahydro-4H-Pyrano[5,6-B]Pyran-6,5'-Tetrahydrofuran]-2'-Yl]-1-Methyl-Prop-2-Enyl]-5'-Hydroxy-1-Methyl-Spiro[4-Oxa-7-Thiabicyclo[4.1.0]Heptane-5,6'-Tetrahydropyran]-2'-Yl]-2-Hydroxy-2-Methyl-Propanoic Acid; (2R)-3-[(1R,2'S,3S,5S,5'R,6S)-3-[(E,1R)-3-[(2S,2'R,4R,4As,6R,8Ar)-4-Hydroxy-2-[(3S)-1-Hydroxy-3-[(2S,3R,6S)-3-Methyl-1,7-Dioxaspiro[5.5]Undecan-2-Yl]Butyl]-3-Methylene-2'-Spiro[4A,7,8,8A-Tetrahydro-4H-Pyrano[5,6-B]Pyran-6,5'-Tetrahydrofuran]Yl]-1-Methylprop-2-Enyl]-5'-Hydroxy-1-Methyl-2'-Spiro[4-Oxa-7-Thiabicyclo[4.1.0]Heptane-5,6'-Tetrahydropyran]Yl]-2-Hydroxy-2-Methylpropanoic Acid; (2R)-3-[(1R,2'S,3S,5S,5'R,6S)-3-[(E,1R)-3-[(2S,2'R,4R,4As,6R,8Ar)-4-Hydroxy-2-[(3S)-1-Hydroxy-3-[(2S,3R,6S)-3-Methyl-1,7-Dioxaspiro[5.5]Undecan-2-Yl]Butyl]-3-Methylene-Spiro[4A,7,8,8A-Tetrahydro-4H-Pyrano[5,6-B]Pyran-6,5'-Tetrahydrofuran]-2'-Yl]-1-Methyl-Prop-2-Enyl]-5'-Hydroxy-1-Methyl-Spiro[4-Oxa-7-Thiabicyclo[4.1.0]Heptane-5,6'-Tetrahydropyran]-2'-Yl]-2-Hydroxy-2-Methyl-Propionic Acid
• Molecular Formula: C₄₄H₆₈O₁₃S
• Molecular Weight: 837.07
• CAS Registry Number: 77739-71-0
• SMILES: [C@@]12(S[C@H]1[C@]8(O[C@@H](C2)[C@@H](\C=C\[C@@H]7O[C@@]6(O[C@@H]3[C@H](O[C@@H](C([C@H]3O)=C)C(O)C[C@@H]([C@H]5O[C@]4(OCCCC4)CC[C@H]5C)C)CC6)CC7)C)O[C@@H](CC[C@H]8O)C[C@@](O)(C(=O)O)C)C
• InChI: 1S/C44H68O13S/c1-24(32-23-41(6)38(58-41)44(55-32)33(46)12-11-29(54-44)22-40(5,50)39(48)49)9-10-28-14-18-43(53-28)19-15-31-37(57-43)34(47)27(4)36(52-31)30(45)21-26(3)35-25(2)13-17-42(56-35)16-7-8-20-51-42/h9-10,24-26,28-38,45-47,50H,4,7-8,11-23H2,1-3,5-6H3,(H,48,49)/b10-9+/t24-,25-,26+,28+,29+,30?,31-,32+,33-,34-,35+,36+,37-,38-,40-,41-,42+,43-,44+/m1/s1
• InChIKey: PBZVIYIWLYRXNM-ZGRMKTROSA-N

Properties

• Density: 1.328g/cm³ (Cal.)
• Boiling point: 947.353°C at 760 mmHg (Cal.)
• Flash point: 526.74°C (Cal.)