(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[4-(2-aminoethoxy)benzoyl]amino]-2-oxoethyl]-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide;(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-(2-methoxyethoxy)benzoyl]amino]-2-oxoethyl]-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide

C171H199Cl4N21O51 — CID 159462113

About (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[4-(2-aminoethoxy)benzoyl]amino]-2-oxoethyl]-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide;(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-(2-methoxyethoxy)benzoyl]amino]-2-oxoethyl]-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide

(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[4-(2-aminoethoxy)benzoyl]amino]-2-oxoethyl]-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide;(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-(2-methoxyethoxy)benzoyl]amino]-2-oxoethyl]-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide (PubChem CID 159462113) has the molecular formula C171H199Cl4N21O51 and a molecular weight of 3506.38 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[4-(2-aminoethoxy)benzoyl]amino]-2-oxoethyl]-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide;(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-(2-methoxyethoxy)benzoyl]amino]-2-oxoethyl]-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[4-(2-aminoethoxy)benzoyl]amino]-2-oxoethyl]-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide;(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-(2-methoxyethoxy)benzoyl]amino]-2-oxoethyl]-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide
• PubChem CID: 159462113
• Molecular Formula: C171H199Cl4N21O51
• Molecular Weight: 3506.38 g/mol
• Exact Mass: 3502.24
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[4-(2-aminoethoxy)benzoyl]amino]-2-oxoethyl]-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide;(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-(2-methoxyethoxy)benzoyl]amino]-2-oxoethyl]-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide
• SMILES: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(=O)NC(=O)c2ccc(OCCN)cc2)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(=O)NC(=O)c2ccc(OCCOC)cc2)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C86H100Cl2N10O26.C85H99Cl2N11O25/c1-35(2)19-52(90-5)78(110)97-68-70(104)41-10-15-56(50(87)26-41)120-58-28-45-29-59(74(58)124-85-75(73(107)72(106)60(34-99)122-85)123-62-33-86(4,89)76(108)36(3)119-62)121-57-16-11-42(27-51(57)88)71(105)69-84(116)96-67(82(114)93-64-43-21-37-20-38(23-43)24-44(64)22-37)49-30-46(100)31-55(102)63(49)48-25-40(9-14-54(48)101)65(80(112)98-69)95-81(113)66(45)94-79(111)53(91-83(68)115)32-61(103)92-77(109)39-7-12-47(13-8-39)118-18-17-117-6;1-34(2)18-51(90-5)77(110)97-67-69(104)40-9-14-55(49(86)25-40)119-57-27-44-28-58(73(57)123-84-74(72(107)71(106)59(33-99)121-84)122-61-32-85(4,89)75(108)35(3)118-61)120-56-15-10-41(26-50(56)87)70(105)68-83(116)96-66(81(114)93-63-42-20-36-19-37(22-42)23-43(63)21-36)48-29-45(100)30-54(102)62(48)47-24-39(8-13-53(47)101)64(79(112)98-68)95-80(113)65(44)94-78(111)52(91-82(67)115)31-60(103)92-76(109)38-6-11-46(12-7-38)117-17-16-88/h7-16,25-31,35-38,43-44,52-53,60,62,64-73,75-76,85,90,99-102,104-108H,17-24,32-34,89H2,1-6H3,(H,91,115)(H,93,114)(H,94,111)(H,95,113)(H,96,116)(H,97,110)(H,98,112)(H,92,103,109);6-15,24-30,34-37,42-43,51-52,59,61,63-72,74-75,84,90,99-102,104-108H,16-23,31-33,88-89H2,1-5H3,(H,91,115)(H,93,114)(H,94,111)(H,95,113)(H,96,116)(H,97,110)(H,98,112)(H,92,103,109)/t36-,37?,38?,43?,44?,52+,53-,60+,62-,64?,65+,66+,67-,68+,69-,70+,71+,72+,73-,75+,76+,85-,86-;35-,36?,37?,42?,43?,51+,52-,59+,61-,63?,64+,65+,66-,67+,68-,69+,70+,71+,72-,74+,75+,84-,85-/m00/s1
• InChIKey: LUSHCJYQXUVXMW-ZIKPMCTJSA-N
• XLogP: 6.23
• TPSA: 1104.45 Ų
• H-Bond Donors: 39
• H-Bond Acceptors: 56
• Rotatable Bonds: 37
• Heavy Atoms: 247
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3506.38
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	39
H-Bond Acceptors ≤ 10	56

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[4-(2-aminoethoxy)benzoyl]amino]-2-oxoethyl]-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide;(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-(2-methoxyethoxy)benzoyl]amino]-2-oxoethyl]-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide?

The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[4-(2-aminoethoxy)benzoyl]amino]-2-oxoethyl]-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide;(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-(2-methoxyethoxy)benzoyl]amino]-2-oxoethyl]-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide (CID 159462113) is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[4-(2-aminoethoxy)benzoyl]amino]-2-oxoethyl]-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide;(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-(2-methoxyethoxy)benzoyl]amino]-2-oxoethyl]-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide.

What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[4-(2-aminoethoxy)benzoyl]amino]-2-oxoethyl]-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide;(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-(2-methoxyethoxy)benzoyl]amino]-2-oxoethyl]-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide?

The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[4-(2-aminoethoxy)benzoyl]amino]-2-oxoethyl]-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide;(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-(2-methoxyethoxy)benzoyl]amino]-2-oxoethyl]-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide is CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(=O)NC(=O)c2ccc(OCCN)cc2)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(=O)NC(=O)c2ccc(OCCOC)cc2)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[4-(2-aminoethoxy)benzoyl]amino]-2-oxoethyl]-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide;(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-(2-methoxyethoxy)benzoyl]amino]-2-oxoethyl]-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide?

The InChIKey is LUSHCJYQXUVXMW-ZIKPMCTJSA-N. The full InChI is InChI=1S/C86H100Cl2N10O26.C85H99Cl2N11O25/c1-35(2)19-52(90-5)78(110)97-68-70(104)41-10-15-56(50(87)26-41)120-58-28-45-29-59(74(58)124-85-75(73(107)72(106)60(34-99)122-85)123-62-33-86(4,89)76(108)36(3)119-62)121-57-16-11-42(27-51(57)88)71(105)69-84(116)96-67(82(114)93-64-43-21-37-20-38(23-43)24-44(64)22-37)49-30-46(100)31-55(102)63(49)48-25-40(9-14-54(48)101)65(80(112)98-69)95-81(113)66(45)94-79(111)53(91-83(68)115)32-61(103)92-77(109)39-7-12-47(13-8-39)118-18-17-117-6;1-34(2)18-51(90-5)77(110)97-67-69(104)40-9-14-55(49(86)25-40)119-57-27-44-28-58(73(57)123-84-74(72(107)71(106)59(33-99)121-84)122-61-32-85(4,89)75(108)35(3)118-61)120-56-15-10-41(26-50(56)87)70(105)68-83(116)96-66(81(114)93-63-42-20-36-19-37(22-42)23-43(63)21-36)48-29-45(100)30-54(102)62(48)47-24-39(8-13-53(47)101)64(79(112)98-68)95-80(113)65(44)94-78(111)52(91-82(67)115)31-60(103)92-76(109)38-6-11-46(12-7-38)117-17-16-88/h7-16,25-31,35-38,43-44,52-53,60,62,64-73,75-76,85,90,99-102,104-108H,17-24,32-34,89H2,1-6H3,(H,91,115)(H,93,114)(H,94,111)(H,95,113)(H,96,116)(H,97,110)(H,98,112)(H,92,103,109);6-15,24-30,34-37,42-43,51-52,59,61,63-72,74-75,84,90,99-102,104-108H,16-23,31-33,88-89H2,1-5H3,(H,91,115)(H,93,114)(H,94,111)(H,95,113)(H,96,116)(H,97,110)(H,98,112)(H,92,103,109)/t36-,37?,38?,43?,44?,52+,53-,60+,62-,64?,65+,66+,67-,68+,69-,70+,71+,72+,73-,75+,76+,85-,86-;35-,36?,37?,42?,43?,51+,52-,59+,61-,63?,64+,65+,66-,67+,68-,69+,70+,71+,72-,74+,75+,84-,85-/m00/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[4-(2-aminoethoxy)benzoyl]amino]-2-oxoethyl]-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide;(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-(2-methoxyethoxy)benzoyl]amino]-2-oxoethyl]-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide?

(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[4-(2-aminoethoxy)benzoyl]amino]-2-oxoethyl]-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide;(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-(2-methoxyethoxy)benzoyl]amino]-2-oxoethyl]-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide has a molecular weight of 3506.38 g/mol, XLogP of 6.23, 37 rotatable bonds, 39 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-[2-[[4-(2-aminoethoxy)benzoyl]amino]-2-oxoethyl]-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide;(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-(2-methoxyethoxy)benzoyl]amino]-2-oxoethyl]-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide is sourced from PubChem (CID 159462113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).