化学式

CAS号

IUPAC Name

[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(二甲基氨基)-3-羟基-6-methyloxan-2-基]氧基-2-乙基-9-羟基-1,5,7,9,11,13,14-庚甲基-4,17-二氧代-3,16,18-三氧杂-13-氮杂双环[13.3.0]octadecan-6-基]氧基]-4-甲氧基-2,4-dimethyloxan-3-基]N-[3-[[(1S,2R,18R,19R,22S,25R,28R,40S [(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[3-[[(1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carbonyl]amino]propyl]carbamate

InChI

InChI=1S/C116H164Cl2N14O39/c1-22-76-116(16)98(170-111(153)171-116)53(8)132(20)46-49(4)42-114(14,154)97(168-108-88(139)68(131(18)19)33-50(5)156-108)51(6)91(52(7)107(151)163-76)164-80-45-115(15,155-21)99(56(11)159-80)169-110(152)124-31-23-30-123-102(146)84-63-39-61(134)40-70(136)81(63)62-34-57(24-27-69(62)135)82-103(147)130-86(106(150)128-84)92(165-78-43-112(12,120)95(142)54(9)157-78)59-26-29-72(65(118)36-59)161-74-38-60-37-73(93(74)167-109-94(90(141)89(140)75(47-133)162-109)166-79-44-113(13,121)96(143)55(10)158-79)160-71-28-25-58(35-64(71)117)87(138)85(129-100(144)66(122-17)32-48(2)3)105(149)125-67(41-77(119)137)101(145)126-83(60)104(148)127-82/h24-29,34-40,48-56,66-68,75-76,78-80,82-92,94-99,108-109,122,133-136,138-143,154H,22-23,30-33,41-47,120-121H2,1-21H3,(H2,119,137)(H,123,146)(H,124,152)(H,125,149)(H,126,145)(H,127,148)(H,128,150)(H,129,144)(H,130,147)/t49-,50-,51+,52-,53-,54+,55+,56+,66-,67+,68+,75-,76-,78+,79+,80+,82-,83-,84+,85-,86+,87-,88-,89-,90+,91+,92-,94-,95+,96-,97-,98-,99+,108+,109+,112+,113+,114-,115-,116+/m1/s1

InChI Key

MLHWMHGZNLOOPO-XPDPHFBESA-N

Canonical SMILES

CCC1C2(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)OC(=O)NCCCNC(=O)C4C5=C(C(=CC(=C5)O)O)C6=C(C=CC(=C6)C7C(=O)NC(C(C8=CC(=C(C=C8)OC9=CC1=CC(=C9OC3C(C(C(C(O3)CO)O)O)OC3CC(C(C(O3)C)O)(C)N)OC3=C(C=C(C=C3)C(C(C(=O)NC(C(=O)NC1C(=O)N7)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)Cl)OC1CC(C(C(O1)C)O)(C)N)C(=O)N4)O)(C)OC)C)OC1C(C(CC(O1)C)N(C)C)O)(C)O)C)C)C)OC(=O)O2)C

别名

• CHEMBL4575967