Molecule ID: 70788990

IUPAC Name: [(2R,3S,4R,6S)-6-[(2R,2'R,3'S,3aR,4R,4'R,6S,7aR)-6-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-6-[(2R,3aS,3'aR,6S,6'R,7R,7'S,7aR,7'aR)-7'-acetyl-7-acetyloxy-7'-hydroxy-6'-methylspiro[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 a polyketide antibiotic produced by Streptomyces curacoi. It has a role as an antimicrobial agent and a bacterial metabolite. It is an organochlorine compound, a member of phenols, an ortho ester, an acetate ester, a methyl ketone, a polyketide, a cyclic acetal, a glycoside, a polysaccharide derivative 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(C)=O)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)O[C@@]4(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][Ring2][P][O][C@@H1][O][C][C@@H1][O][C@][Branch1][=C][O][C@H1][Ring1][Branch1][C@H1][Ring1][=Branch2][O][C][Branch1][C][C][=O][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][Ring2][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/C59H84Cl2O32/c1-20-34(45(73-12)36(61)37(66)35(20)60)52(69)85-40-21(2)78-32(14-28(40)64)83-41-23(4)88-57(15-29(41)65)92-49-24(5)79-33(16-56(49,9)93-57)84-46-39(68)53(80-22(3)42(46)72-11)86-43-30(17-71-10)82-55(47(74-13)38(43)67)87-54-48(81-27(8)63)44-31(18-75-54)90-59(91-44)51-50(76-19-77-51)58(70,25(6)62)26(7)89-59/h21-24,26,28-33,38-44,46-51,53-55,64-68,70H,14-19H2,1-13H3/t21-,22-,23-,24-,26-,28-,29-,30-,31+,32+,33+,38+,39-,40-,41-,42+,43-,44-,46-,47+,48-,49-,50-,51-,53+,54+,55+,56-,57-,58+,59-/m1/s1

Molecular Properties:
- Polar Surface Area: 385.0 Ų
- LogP: -0.4