Molecule ID: 91825667

IUPAC Name: [(2R,3S,4R,6S)-6-[(2'R,3'S,3aR,4R,4'R,6S,7aR)-6-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2R,3aS,3'aR,6S,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-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-hydroxy-5-methoxy-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] 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate

Description: The molecule is an oligosaccharide derivative that is produced by Streptomyces viridochromogenes and is an epimeric intermediate in the biosynthesis of avilamycin A. It has a role as a bacterial metabolite. It is a benzoate ester, a cyclic acetal, a dichlorobenzene, an oligosaccharide derivative, an ortho ester, an oxaspiro compound, a member of phenols and a tertiary alpha-hydroxy ketone.

SMILES: COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@]4(O[C@H]3[C@H]2OC(=O)C(C)C)O[C@H](C)[C@@](O)(C(C)=O)[C@@H]2OCO[C@H]24)[C@@H](OC)[C@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@H]2C[C@@]3(C)OC4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O)[C@H](OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@@H]3[C@@H](C)O2)[C@H]1O

SELFIES: [C][O][C][C@H1][O][C@@H1][Branch2][Branch1][=Branch1][O][C@@H1][O][C][C@@H1][O][C@][Branch2][Ring1][C][O][C@H1][Ring1][Branch1][C@H1][Ring1][=Branch2][O][C][=Branch1][C][=O][C][Branch1][C][C][C][O][C@H1][Branch1][C][C][C@@][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][C][=O][C@@H1][O][C][O][C@H1][Ring1][Branch1][Ring2][Ring1][#Branch1][C@@H1][Branch1][Ring1][O][C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch2][#Branch1][=Branch2][O][C@H1][C][C@@][Branch1][C][C][O][C][Branch2][Branch1][S][C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#C][O][C@H1][C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][#Branch2][O][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][#Branch1][C@@H1][Branch1][C][C][O][Ring2][Ring1][S][O][C@@H1][Ring2][Ring2][Branch1][C@@H1][Branch1][C][C][O][Ring2][Ring2][#Branch2][C@H1][Ring2][Branch1][Ring2][O]

InChI: InChI=1S/C61H88Cl2O32/c1-21(2)53(70)87-49-45-32(92-61(93-45)52-51(78-20-79-52)60(72,27(8)64)28(9)91-61)19-77-56(49)89-57-48(76-14)39(68)44(31(83-57)18-73-11)88-55-40(69)47(43(74-12)24(5)82-55)85-34-17-58(10)50(26(7)81-34)94-59(95-58)16-30(66)42(25(6)90-59)84-33-15-29(65)41(23(4)80-33)86-54(71)35-22(3)36(62)38(67)37(63)46(35)75-13/h21,23-26,28-34,39-45,47-52,55-57,65-69,72H,15-20H2,1-14H3/t23-,24-,25-,26-,28-,29-,30-,31-,32+,33+,34+,39-,40-,41-,42-,43+,44-,45-,47-,48+,49-,50-,51-,52-,55+,56+,57+,58-,59?,60+,61-/m1/s1

Molecular Properties:
- Polar Surface Area: 385.0 Ų
- LogP: 0.6