(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-Amino-2-oxoethyl)-2-[(3-amino-2,3,6-trideoxy-3-methyl-α-L-arabino-hexopyranosyl)oxy]-5,15-dichloro-48-{[2-O-(3-{[(4'-chloro-4-biphenylyl)methyl]amino}-2,3,6-t rideoxy-3-methyl-α-L-arabino-hexopyranosyl)-β-D-galactopyranosyl]oxy}-18,32,35,37-tetrahydroxy-19-[(N-methyl-D-leucyl)amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[ 26.14.2.2^3,6.2^14,17.1^8,12.1^29,33.0^10,25.0^34,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid phosphate (1:2)

More details:

• Systematic name

  (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-Amino-2-oxoethyl)-2-[(3-amino-2,3,6-trideoxy-3-methyl-alpha-L-arabino-hexopyranosyl)oxy]-5,15-dichloro-48-{[2-O-(3-{[(4'-chloro-4-biphenylyl)methyl]amino}-2,3,6-t rideoxy-3-methyl-alpha-L-arabino-hexopyranosyl)-beta-D-galactopyranosyl]oxy}-18,32,35,37-tetrahydroxy-19-[(N-methyl-D-leucyl)amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[ 26.14.2.2~3,6~.2~14,17~.1~8,12~.1~29,33~.0~10,25~.0~34,39~]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid phosphate (1:2)

• SMILES

  CC(C)C[C@@H](NC)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3C=C4C=C(OC5=CC=C(C=C5Cl)[C@@H](O[C@H]5C[C@](C)(N)[C@@H](O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)C1=CC=C(O)C(=C1)C1=C(C=C(O)C=C1O)[C@H](NC5=O)C(O)=O)C=3O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(NCC3=CC=C(C=C3)C3=CC=C(Cl)C=C3)[C@@H](O)[C@H](C)O1)C(Cl)=C2.OP(O)(O)=O.OP(O)(O)=O

• Std. InChi

  InChI=1S/C86H97Cl3N10O26.2H3O4P/c1-35(2)22-51(92-7)77(110)98-67-69(105)42-15-20-55(49(88)24-42)120-57-26-44-27-58(73(57)125-84-74(71(107)70(106)59(34-100)122-84)124-62-32-86(6,76(109)37(4)119-62)93-33-38-8-10-39(11-9-38)40-12-17-45(87)18-13-40)121-56-21-16-43(25-50(56)89)72(123-61-31-85(5,91)75(108)36(3)118-61)68-82(115)97-66(83(116)117)48-28-46(101)29-54(103)63(48)47-23-41(14-19-53(47)102)64(79(112)99-68)96-80(113)65(44)95-78(111)52(30-60(90)104)94-81(67)114;2*1-5(2,3)4/h8-21,23-29,35-37,51-52,59,61-62,64-72,74-76,84,92-93,100-103,105-109H,22,30-34,91H2,1-7H3,(H2,90,104)(H,94,114)(H,95,111)(H,96,113)(H,97,115)(H,98,110)(H,99,112)(H,116,117);2*(H3,1,2,3,4)/t36-,37-,51+,52-,59+,61-,62-,64+,65+,66-,67+,68-,69+,70-,71-,72+,74+,75-,76-,84-,85-,86-;;/m0../s1

• Std. InChIKey

  PWTROOMOPLCZHB-CFFHFHPBSA-N

• Cite this record

  CSID:114642830, http://www.chemspider.com/Chemical-Structure.114642830.html (accessed 00:47, May 29, 2024)