(2R)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2R)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2R)-3-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2S,3S,4S,5R,6S)-6-[5-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[(2R)-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C296H398N46O84S4 — CID 167610610

About (2R)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2R)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2R)-3-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2S,3S,4S,5R,6S)-6-[5-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[(2R)-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2R)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2R)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2R)-3-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2S,3S,4S,5R,6S)-6-[5-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[(2R)-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 167610610) has the molecular formula C296H398N46O84S4 and a molecular weight of 6072.95 g/mol. Its IUPAC name is (2R)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2R)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2R)-3-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2S,3S,4S,5R,6S)-6-[5-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[(2R)-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2R)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2R)-3-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2S,3S,4S,5R,6S)-6-[5-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[(2R)-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 167610610
• Molecular Formula: C296H398N46O84S4
• Molecular Weight: 6072.95 g/mol
• Exact Mass: 6068.72
• IUPAC Name: (2R)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2R)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2R)-3-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2S,3S,4S,5R,6S)-6-[5-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[(2R)-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: C=C1C2=C(C=C3c4nc5ccc(O)cc5c(CC)c4CN13)[C@](CC)(OC(=O)c1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCn3c(CN(C)CC)cc4cccnc43)C(C)C)cc1)COC2.C=C1OCc2c(cc3n(c2=O)Cc2c-3nc3ccc(O)cc3c2CC)[C@]1(CC)OC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCn2c(CN(C)CC)cc3cccnc32)C(C)C)c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1.C=C1OCc2c(cc3n(c2=O)Cc2c-3nc3ccc(O)cc3c2CC)[C@]1(CC)OC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCn2c(CN(C)CC)cc3cccnc32)C(C)C)cc1.C=C1OCc2c(cc3n(c2=O)Cc2c-3nc3ccc(O)cc3c2CC)[C@]1(CC)OC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCn2c(CN(C)CC)cc3cccnc32)C(C)C)cc1
• InChI: InChI=1S/C80H112N12O23S.C74H96N12O24S.C74H102N10O20S.C68H88N12O17S/c1-11-61-62-46-60(93)20-21-66(62)86-72-63(61)49-92-68(72)47-65-64(77(92)99)51-113-55(7)80(65,12-2)115-79(101)90(10)28-27-89(9)78(100)114-50-56-16-18-58(19-17-56)84-74(96)54(6)83-76(98)71(53(4)5)87-70(95)23-29-105-31-33-107-35-37-109-39-41-111-43-44-112-42-40-110-38-36-108-34-32-106-30-25-82-75(97)67(52-116(102,103)104)85-69(94)22-26-91-59(48-88(8)13-3)45-57-15-14-24-81-73(57)91;1-11-47-48-33-46(87)17-19-52(48)79-60-49(47)36-86-55(60)34-51-50(69(86)96)38-106-42(7)74(51,12-2)110-73(100)84(10)26-25-83(9)72(99)107-37-43-16-18-53(56(31-43)108-71-63(92)61(90)62(91)64(109-71)70(97)98)80-66(93)41(6)77-68(95)59(40(4)5)81-58(89)21-27-104-29-30-105-28-23-76-67(94)54(39-111(101,102)103)78-57(88)20-24-85-45(35-82(8)13-3)32-44-15-14-22-75-65(44)85;1-9-57-58-42-56(85)18-19-62(58)80-68-59(57)45-84-51(7)60-46-103-48-74(10-2,61(60)43-64(68)84)104-73(91)52-14-16-54(17-15-52)78-70(88)50(6)77-72(90)67(49(4)5)81-66(87)21-25-95-27-29-97-31-33-99-35-37-101-39-40-102-38-36-100-34-32-98-30-28-96-26-23-76-71(89)63(47-105(92,93)94)79-65(86)20-24-83-55(44-82(8)11-3)41-53-13-12-22-75-69(53)83;1-11-49-50-34-48(81)20-21-54(50)74-60-51(49)37-80-56(60)35-53-52(65(80)87)39-95-43(7)68(53,12-2)97-67(89)78(10)28-27-77(9)66(88)96-38-44-16-18-46(19-17-44)72-62(84)42(6)71-64(86)59(41(4)5)75-58(83)23-29-93-31-32-94-30-25-70-63(85)55(40-98(90,91)92)73-57(82)22-26-79-47(36-76(8)13-3)33-45-15-14-24-69-61(45)79/h14-21,24,45-47,53-54,67,71,93H,7,11-13,22-23,25-44,48-52H2,1-6,8-10H3,(H,82,97)(H,83,98)(H,84,96)(H,85,94)(H,87,95)(H,102,103,104);14-19,22,31-34,40-41,54,59,61-64,71,87,90-92H,7,11-13,20-21,23-30,35-39H2,1-6,8-10H3,(H,76,94)(H,77,95)(H,78,88)(H,80,93)(H,81,89)(H,97,98)(H,101,102,103);12-19,22,41-43,49-50,63,67,85H,7,9-11,20-21,23-40,44-48H2,1-6,8H3,(H,76,89)(H,77,90)(H,78,88)(H,79,86)(H,81,87)(H,92,93,94);14-21,24,33-35,41-42,55,59,81H,7,11-13,22-23,25-32,36-40H2,1-6,8-10H3,(H,70,85)(H,71,86)(H,72,84)(H,73,82)(H,75,83)(H,90,91,92)/t54-,67-,71-,80+;41-,54-,59-,61-,62-,63+,64-,71+,74+;50-,63-,67-,74+;42-,55-,59-,68+/m0000/s1
• InChIKey: KZLJRGBGOOPYKB-QRMUVZCMSA-N
• XLogP: 17.58
• TPSA: 1626.95 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 99
• Rotatable Bonds: 167
• Heavy Atoms: 430
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	6072.95
LogP ≤ 5	17.58
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	99

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2R)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2R)-3-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2S,3S,4S,5R,6S)-6-[5-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[(2R)-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2R)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2R)-3-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2S,3S,4S,5R,6S)-6-[5-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[(2R)-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 167610610) is (2R)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2R)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2R)-3-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2S,3S,4S,5R,6S)-6-[5-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[(2R)-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2R)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2R)-3-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2S,3S,4S,5R,6S)-6-[5-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[(2R)-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2R)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2R)-3-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2S,3S,4S,5R,6S)-6-[5-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[(2R)-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C=C1C2=C(C=C3c4nc5ccc(O)cc5c(CC)c4CN13)[C@](CC)(OC(=O)c1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCn3c(CN(C)CC)cc4cccnc43)C(C)C)cc1)COC2.C=C1OCc2c(cc3n(c2=O)Cc2c-3nc3ccc(O)cc3c2CC)[C@]1(CC)OC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCn2c(CN(C)CC)cc3cccnc32)C(C)C)c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1.C=C1OCc2c(cc3n(c2=O)Cc2c-3nc3ccc(O)cc3c2CC)[C@]1(CC)OC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCn2c(CN(C)CC)cc3cccnc32)C(C)C)cc1.C=C1OCc2c(cc3n(c2=O)Cc2c-3nc3ccc(O)cc3c2CC)[C@]1(CC)OC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCn2c(CN(C)CC)cc3cccnc32)C(C)C)cc1.

What is the InChIKey of (2R)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2R)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2R)-3-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2S,3S,4S,5R,6S)-6-[5-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[(2R)-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is KZLJRGBGOOPYKB-QRMUVZCMSA-N. The full InChI is InChI=1S/C80H112N12O23S.C74H96N12O24S.C74H102N10O20S.C68H88N12O17S/c1-11-61-62-46-60(93)20-21-66(62)86-72-63(61)49-92-68(72)47-65-64(77(92)99)51-113-55(7)80(65,12-2)115-79(101)90(10)28-27-89(9)78(100)114-50-56-16-18-58(19-17-56)84-74(96)54(6)83-76(98)71(53(4)5)87-70(95)23-29-105-31-33-107-35-37-109-39-41-111-43-44-112-42-40-110-38-36-108-34-32-106-30-25-82-75(97)67(52-116(102,103)104)85-69(94)22-26-91-59(48-88(8)13-3)45-57-15-14-24-81-73(57)91;1-11-47-48-33-46(87)17-19-52(48)79-60-49(47)36-86-55(60)34-51-50(69(86)96)38-106-42(7)74(51,12-2)110-73(100)84(10)26-25-83(9)72(99)107-37-43-16-18-53(56(31-43)108-71-63(92)61(90)62(91)64(109-71)70(97)98)80-66(93)41(6)77-68(95)59(40(4)5)81-58(89)21-27-104-29-30-105-28-23-76-67(94)54(39-111(101,102)103)78-57(88)20-24-85-45(35-82(8)13-3)32-44-15-14-22-75-65(44)85;1-9-57-58-42-56(85)18-19-62(58)80-68-59(57)45-84-51(7)60-46-103-48-74(10-2,61(60)43-64(68)84)104-73(91)52-14-16-54(17-15-52)78-70(88)50(6)77-72(90)67(49(4)5)81-66(87)21-25-95-27-29-97-31-33-99-35-37-101-39-40-102-38-36-100-34-32-98-30-28-96-26-23-76-71(89)63(47-105(92,93)94)79-65(86)20-24-83-55(44-82(8)11-3)41-53-13-12-22-75-69(53)83;1-11-49-50-34-48(81)20-21-54(50)74-60-51(49)37-80-56(60)35-53-52(65(80)87)39-95-43(7)68(53,12-2)97-67(89)78(10)28-27-77(9)66(88)96-38-44-16-18-46(19-17-44)72-62(84)42(6)71-64(86)59(41(4)5)75-58(83)23-29-93-31-32-94-30-25-70-63(85)55(40-98(90,91)92)73-57(82)22-26-79-47(36-76(8)13-3)33-45-15-14-24-69-61(45)79/h14-21,24,45-47,53-54,67,71,93H,7,11-13,22-23,25-44,48-52H2,1-6,8-10H3,(H,82,97)(H,83,98)(H,84,96)(H,85,94)(H,87,95)(H,102,103,104);14-19,22,31-34,40-41,54,59,61-64,71,87,90-92H,7,11-13,20-21,23-30,35-39H2,1-6,8-10H3,(H,76,94)(H,77,95)(H,78,88)(H,80,93)(H,81,89)(H,97,98)(H,101,102,103);12-19,22,41-43,49-50,63,67,85H,7,9-11,20-21,23-40,44-48H2,1-6,8H3,(H,76,89)(H,77,90)(H,78,88)(H,79,86)(H,81,87)(H,92,93,94);14-21,24,33-35,41-42,55,59,81H,7,11-13,22-23,25-32,36-40H2,1-6,8-10H3,(H,70,85)(H,71,86)(H,72,84)(H,73,82)(H,75,83)(H,90,91,92)/t54-,67-,71-,80+;41-,54-,59-,61-,62-,63+,64-,71+,74+;50-,63-,67-,74+;42-,55-,59-,68+/m0000/s1.

What are the key properties of (2R)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2R)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2R)-3-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2S,3S,4S,5R,6S)-6-[5-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[(2R)-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2R)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2R)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2R)-3-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2S,3S,4S,5R,6S)-6-[5-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[(2R)-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 6072.95 g/mol, XLogP of 17.58, 167 rotatable bonds, 32 hydrogen bond donors, and 99 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2R)-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2R)-3-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid;(2S,3S,4S,5R,6S)-6-[5-[[2-[[(19S)-10,19-diethyl-7-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[(2R)-2-[3-[2-[[ethyl(methyl)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 167610610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).