Colimecycline

Structural Information

Molecular Formula

C₁₂₂H₁₇₂N₂₂O₄₀

SMILES

CC[C@H](C)CCCCC(=O)N[C@@H](CCNCNC(=O)C1=C([C@H]([C@@H]2[C@H]([C@H]3C(=C([C@@]2(C1=O)O)O)C(=O)C4=C([C@@]3(C)O)C=CC=C4O)O)N(C)C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCNC(=O)C5=C([C@H]([C@@H]6[C@H]([C@H]7C(=C([C@@]6(C5=O)O)O)C(=O)C8=C([C@@]7(C)O)C=CC=C8O)O)N(C)C)O)C(=O)N[C@H]9CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC9=O)CCN)CC(C)C)CC(C)C)CCN)CCNCNC(=O)C1=C([C@H]([C@@H]2[C@H]([C@H]3C(=C([C@@]2(C1=O)O)O)C(=O)C1=C([C@@]3(C)O)C=CC=C1O)O)N(C)C)O)[C@@H](C)O

InChI

InChI=1S/C122H172N22O40/c1-18-51(6)24-19-20-31-68(150)132-59(34-40-125-46-129-112(174)75-92(154)86(142(12)13)81-95(157)78-72(98(160)120(81,182)101(75)163)89(151)69-54(117(78,9)179)25-21-28-65(69)147)108(170)141-85(53(8)146)116(178)137-60(35-41-126-47-130-113(175)76-93(155)87(143(14)15)82-96(158)79-73(99(161)121(82,183)102(76)164)90(152)70-55(118(79,10)180)26-22-29-66(70)148)106(168)136-62-37-43-128-115(177)84(52(7)145)140-109(171)61(135-104(166)57(32-38-123)134-110(172)63(44-49(2)3)139-111(173)64(45-50(4)5)138-105(167)58(33-39-124)133-107(62)169)36-42-127-48-131-114(176)77-94(156)88(144(16)17)83-97(159)80-74(100(162)122(83,184)103(77)165)91(153)71-56(119(80,11)181)27-23-30-67(71)149/h21-23,25-30,49-53,57-64,78-88,95-97,125-127,145-149,154-162,179-184H,18-20,24,31-48,123-124H2,1-17H3,(H,128,177)(H,129,174)(H,130,175)(H,131,176)(H,132,150)(H,133,169)(H,134,172)(H,135,166)(H,136,168)(H,137,178)(H,138,167)(H,139,173)(H,140,171)(H,141,170)/t51-,52+,53+,57-,58-,59-,60-,61-,62-,63-,64+,78+,79+,80+,81+,82+,83+,84-,85-,86-,87-,88-,95-,96-,97-,117+,118+,119+,120-,121-,122-/m0/s1

InChIKey

UZNWSTUSXOVSQZ-HIDVEBLVSA-N

Compound name

(4S,4aR,5S,5aR,6S,12aS)-N-[[2-[(3S,6S,9S,12S,15R,18S,21S)-21-[[(2S)-4-[[[(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-2-[[(2S,3R)-2-[[(2S)-4-[[[(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-9,18-bis(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-6-yl]ethylamino]methyl]-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

Related CIDs

• CID 76963200