[(2R,3S,4R,6S)-6-[(2'R,3'S,3aR,4R,4'R,6S,7aR)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2R,3aS,3'aR,6R,6'R,7R,7'S,7aR,7'aR)-7'-ethanoyl-6'-methyl-7-(2-methylpropanoyloxy)-7'-oxidanyl-spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,4'-6,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-6-yl]oxy-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-methyl-3,5-bis(oxidanyl)oxan-4-yl]oxy-2',4,7a-trimethyl-4'-oxidanyl-spiro[3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-3'-yl]oxy-2-methyl-4-oxidanyl-oxa

Systemtic Name: [(2R,3S,4R,6S)-6-[(2'R,3'S,3aR,4R,4'R,6S,7aR)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2R,3aS,3'aR,6R,6'R,7R,7'S,7aR,7'aR)-7'-ethanoyl-6'-methyl-7-(2-methylpropanoyloxy)-7'-oxidanyl-spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,4'-6,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-6-yl]oxy-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-methyl-3,5-bis(oxidanyl)oxan-4-yl]oxy-2',4,7a-trimethyl-4'-oxidanyl-spiro[3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-3'-yl]oxy-2-methyl-4-oxidanyl-oxa Openeye Name: [(2R,3S,4R,6S)-6-[(2'R,3'S,3aR,4R,4'R,6S,7aR)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2R,3aS,3'aR,6R,6'R,7R,7'S,7aR,7'aR)-7'-acetyl-7'-hydroxy-6'-methyl-7-(2-methylpropanoyloxy)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,4'-6,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-6-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,5-dihydroxy-6-methyl-tetrahydropyran-4-yl]oxy-4'-hydroxy-2',4,7a-trimethyl-spiro[3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-tetrahydropyran]-3'-yl]oxy-4-h CAS Name: 3-chloro-4,6-dihydroxy-2-methylbenzoic acid [(2R,3S,4R,6S)-6-[[(2'R,3'S,3aR,4R,4'R,6S,7aR)-6-[[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[(2R,3aS,3'aR,6R,6'R,7R,7'S,7aR,7'aR)-7'-acetyl-7'-hydroxy-6'-methyl-7-(2-methyl-1-oxopropoxy)-6-spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,4'-6,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]-3,5-dihydroxy-6-methyl-4-oxanyl]oxy]-4'-hydroxy-2',4,7a-trimethyl-3'-spiro[3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6 IUPAC Name: [(2R,3S,4R,6S)-6-[(2'R,3'S,3aR,4R,4'R,6S,7aR)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2R,3aS,3'aR,6R,6'R,7R,7'S,7aR,7'aR)-7'-acetyl-7'-hydroxy-6'-methyl-7-(2-methylpropanoyloxy)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,4'-6,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-6-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4'-hydroxy-2',4,7a-trimethylspiro[3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-3'-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 3-chloro Traditional Name: 3-chloro-4,6-dihydroxy-2-methyl-benzoic acid [(2R,3S,4R,6S)-6-[(2'R,3'S,3aR,4R,4'R,6S,7aR)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2R,3aS,3'aR,6R,6'R,7R,7'S,7aR,7'aR)-7'-acetyl-7'-hydroxy-7-isobutyryloxy-6'-methyl-spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,4'-6,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-6-yl]oxy-4,5-dihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-3,5-dihydroxy-6-methyl-tetrahydropyran-4-yl]oxy-4'-hydroxy-2',4,7a-trimethyl-spiro[3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6' Formula: C57H81ClO32 MolecularWeight: 1313.68684

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C4C(CO3)OC5(O4)C6C(C(C(O5)C)(C(=O)C)O)OCO6)OC(=O)C(C)C)CO)O)OC7CC8(C(C(O7)C)OC9(O8)CC(C(C(O9)C)OC1CC(C(C(O1)C)OC(=O)C1=C(C(=C(C=C1O)O)Cl)C)O)O)C)O

Isomeric SMILES

C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O[C@@H]3[C@@H]([C@H]4[C@H](CO3)O[C@@]5(O4)[C@H]6[C@H]([C@@]([C@H](O5)C)(C(=O)C)O)OCO6)OC(=O)C(C)C)CO)O)O[C@H]7C[C@@]8([C@@H]([C@H](O7)C)OC9(O8)C[C@H]([C@@H]([C@H](O9)C)O[C@H]1C[C@H]([C@@H]([C@H](O1)C)OC(=O)C1=C(C(=C(C=C1O)O)Cl)C)O)O)C)O

InChI

InChI=1S/C57H81ClO32/c1-18(2)49(69)82-45-43-31(87-57(88-43)48-47(73-17-74-48)56(71,24(8)60)25(9)86-57)16-72-53(45)84-51-38(67)37(66)42(30(15-59)78-51)83-52-39(68)44(36(65)20(4)77-52)80-33-14-54(10)46(23(7)76-33)89-55(90-54)13-29(64)41(22(6)85-55)79-32-12-28(63)40(21(5)75-32)81-50(70)34-19(3)35(58)27(62)11-26(34)61/h11,18,20-23,25,28-33,36-48,51-53,59,61-68,71H,12-17H2,1-10H3/t20-,21-,22-,23-,25-,28-,29-,30-,31+,32+,33+,36+,37-,38+,39-,40-,41-,42-,43-,44+,45-,46-,47-,48-,51+,52+,53-,54-,55?,56+,57-/m1/s1