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-[2-[[(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-[2-[[(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]ethyl]carbamate

InChI

InChI=1S/C115H162Cl2N14O39/c1-22-75-115(16)97(169-110(152)170-115)52(8)131(20)45-48(4)41-113(14,153)96(167-107-87(138)67(130(18)19)32-49(5)155-107)50(6)90(51(7)106(150)162-75)163-79-44-114(15,154-21)98(55(11)158-79)168-109(151)123-30-29-122-101(145)83-62-38-60(133)39-69(135)80(62)61-33-56(23-26-68(61)134)81-102(146)129-85(105(149)127-83)91(164-77-42-111(12,119)94(141)53(9)156-77)58-25-28-71(64(117)35-58)160-73-37-59-36-72(92(73)166-108-93(89(140)88(139)74(46-132)161-108)165-78-43-112(13,120)95(142)54(10)157-78)159-70-27-24-57(34-63(70)116)86(137)84(128-99(143)65(121-17)31-47(2)3)104(148)124-66(40-76(118)136)100(144)125-82(59)103(147)126-81/h23-28,33-39,47-55,65-67,74-75,77-79,81-91,93-98,107-108,121,132-135,137-142,153H,22,29-32,40-46,119-120H2,1-21H3,(H2,118,136)(H,122,145)(H,123,151)(H,124,148)(H,125,144)(H,126,147)(H,127,149)(H,128,143)(H,129,146)/t48-,49-,50+,51-,52-,53+,54+,55+,65-,66+,67+,74-,75-,77+,78+,79+,81-,82-,83+,84-,85+,86-,87-,88-,89+,90+,91-,93-,94+,95-,96-,97-,98+,107+,108+,111+,112+,113-,114-,115+/m1/s1

InChI Key

NOBPZMVIKAPTQM-GPCAULPFSA-N

Canonical SMILES

CCC1C2(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)OC(=O)NCCNC(=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

• CHEMBL4557083