BioLiP Library

PDB

BioLiP

PDB CCD ID:

6UQ

Number of entries in BioLiP:

Chemical formula:

C61 H90 Cl2 O32

InChI:

InChI=1S/C61H90Cl2O32/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/h21,23-34,39-45,47-52,55-57,64-69,72H,15-20H2,1-14H3/t23-,24-,25-,26-,27+,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

InChIKey:

AEIFATUAVHHRBC-JOYRSTEWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC[CH]1O[CH](O[CH]2OC[CH]3O[C]4(O[CH](C)[C](O)([CH](C)O)[CH]5OCO[CH]45)O[CH]3[CH]2OC(=O)C(C)C)[CH](OC)[CH](O)[CH]1O[CH]6O[CH](C)[CH](OC)[CH](O[CH]7C[C]8(C)O[C]9(C[CH](O)[CH](O[CH]%10C[CH](O)[CH](OC(=O)c%11c(C)c(Cl)c(O)c(Cl)c%11OC)[CH](C)O%10)[CH](C)O9)O[CH]8[CH](C)O7)[CH]6O
OpenEye OEToolkits 2.0.5	Cc1c(c(c(c(c1Cl)O)Cl)OC)C(=O)O[C@@H]2[C@H](O[C@H](C[C@H]2O)O[C@@H]3[C@H](O[C@]4(C[C@H]3O)O[C@@H]5[C@H](O[C@H](C[C@]5(O4)C)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@@H]6OC)C)O[C@@H]7[C@H](O[C@H]([C@H]([C@H]7O)OC)O[C@H]8[C@@H]([C@H]9[C@H](CO8)O[C@@]1(O9)[C@H]2[C@H]([C@]([C@H](O1)C)([C@H](C)O)O)OCO2)OC(=O)C(C)C)COC)O)C)C)C
CACTVS 3.385	COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@@]4(O[C@H](C)[C@](O)([C@H](C)O)[C@@H]5OCO[C@@H]45)O[C@H]3[C@H]2OC(=O)C(C)C)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]6O[C@H](C)[C@H](OC)[C@H](O[C@H]7C[C@@]8(C)O[C@@]9(C[C@@H](O)[C@H](O[C@H]%10C[C@@H](O)[C@H](OC(=O)c%11c(C)c(Cl)c(O)c(Cl)c%11OC)[C@@H](C)O%10)[C@@H](C)O9)O[C@@H]8[C@@H](C)O7)[C@H]6O
OpenEye OEToolkits 2.0.5	Cc1c(c(c(c(c1Cl)O)Cl)OC)C(=O)OC2C(OC(CC2O)OC3C(OC4(CC3O)OC5C(OC(CC5(O4)C)OC6C(C(OC(C6OC)C)OC7C(OC(C(C7O)OC)OC8C(C9C(CO8)OC1(O9)C2C(C(C(O1)C)(C(C)O)O)OCO2)OC(=O)C(C)C)COC)O)C)C)C
ACDLabs 12.01	C%11(OC(c1c(c(c(c(c1C)Cl)O)Cl)OC)=O)C(OC(OC%10C(CC9(OC8C(OC(OC7C(C(OC6C(C(C(OC5C(C4OC3(C2OCOC2C(C(C)O)(C(O3)C)O)OC4CO5)OC(C(C)C)=O)OC6COC)OC)O)OC(C7OC)C)O)CC8(O9)C)C)OC%10C)O)CC%11O)C

Name:

(2R,3S,4R,6S)-4-hydroxy-6-{[(2R,3aR,4R,4'R,5'S,6S,6'R,7aR)-4'-hydroxy-6-{[(2S,3R,4R,5S,6R)-3-hydroxy-2-{[(2R,3S,4S,5S,6S)-4-hydroxy-6-({(2R,3aS,3a'R,6S,6'R,7R,7'R,7aR,7a'R)-7'-hydroxy-7'-[(1S)-1-hydroxyethyl]-6'-methyl-7-[(2-methylpropanoyl)oxy]octahydro-4H-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-6-yl}oxy)-5-methoxy-2-(methoxymethyl)tetrahydro-2H-pyran-3-yl]oxy}-5-methoxy-6-methyltetrahydro-2H-pyran-4-yl]oxy}-4,6',7a-trimethyloctahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-5'-yl]oxy}-2-methyltetrahydro-2H-pyran-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate (non-preferred name);
Avilamycin C