(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-64-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(10-methylundecanoylamino)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-2,26,31,44,49-pentahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,53,55-tetrazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide;(1S,2R,18S,19R,22S,25R,28R,40S)-2-[(2R,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,4S,5S)-3-[(2R,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-carboxylic acid

C178H202Cl5N15O53 — CID 161203028

About (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-64-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(10-methylundecanoylamino)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-2,26,31,44,49-pentahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,53,55-tetrazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide;(1S,2R,18S,19R,22S,25R,28R,40S)-2-[(2R,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,4S,5S)-3-[(2R,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-carboxylic acid

(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-64-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(10-methylundecanoylamino)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-2,26,31,44,49-pentahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,53,55-tetrazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide;(1S,2R,18S,19R,22S,25R,28R,40S)-2-[(2R,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,4S,5S)-3-[(2R,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-carboxylic acid (PubChem CID 161203028) has the molecular formula C178H202Cl5N15O53 and a molecular weight of 3576.89 g/mol. Its IUPAC name is (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-64-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(10-methylundecanoylamino)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-2,26,31,44,49-pentahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,53,55-tetrazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide;(1S,2R,18S,19R,22S,25R,28R,40S)-2-[(2R,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,4S,5S)-3-[(2R,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-64-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(10-methylundecanoylamino)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-2,26,31,44,49-pentahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,53,55-tetrazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide;(1S,2R,18S,19R,22S,25R,28R,40S)-2-[(2R,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,4S,5S)-3-[(2R,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-carboxylic acid
• PubChem CID: 161203028
• Molecular Formula: C178H202Cl5N15O53
• Molecular Weight: 3576.89 g/mol
• Exact Mass: 3572.20
• IUPAC Name: (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-64-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(10-methylundecanoylamino)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-2,26,31,44,49-pentahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,53,55-tetrazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide;(1S,2R,18S,19R,22S,25R,28R,40S)-2-[(2R,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,4S,5S)-3-[(2R,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-carboxylic acid
• SMILES: CC(C)CCCCCCCCC(=O)NC1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](CC(=O)[C@@H]4NC(=O)[C@H]4CC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)[C@H](N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(O[C@@H]4O[C@@H](CO)[C@H](O)C(O)C4O)cc(O)cc3[C@@H](C(=O)NCCCN(C)C)NC2=O)OC(CO)[C@@H](O)[C@@H]1O.CCC(CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3CC(C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O[C@@H]2CC(C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@@H]1O
• InChI: InChI=1S/C89H100Cl3N7O26.C89H102Cl2N8O27/c1-8-42(23-38(2)3)82(112)98-72-59(104)27-49(30-66(93)106)83(113)96-70-48-28-63(120-61-21-16-46(74(72)107)25-55(61)91)78(125-87-79(76(109)75(108)65(37-100)122-87)124-68-35-89(7,81(111)40(5)119-68)95-36-41-9-11-43(12-10-41)44-13-18-50(90)19-14-44)64(29-48)121-62-22-17-47(26-56(62)92)77(123-67-34-88(6,94)80(110)39(4)118-67)73-85(115)97-71(86(116)117)54-31-51(101)32-58(103)69(54)53-24-45(15-20-57(53)102)52(33-60(70)105)84(114)99-73;1-40(2)12-9-7-5-6-8-10-13-69(108)95-75-79(112)77(110)67(38-100)124-88(75)126-82-65-31-46-32-66(82)122-62-21-17-44(29-55(62)91)76(109)74-87(119)97-73(86(118)93-22-11-23-99(3)4)53-34-48(103)35-64(123-89-81(114)80(113)78(111)68(39-101)125-89)70(53)52-28-42(15-18-57(52)104)50(83(115)98-74)37-60(107)72(46)96-84(116)51-36-59(106)56(25-41-14-20-61(121-65)54(90)24-41)94-85(117)71(92)43-16-19-58(105)63(30-43)120-49-27-45(51)26-47(102)33-49/h9-22,24-26,28-29,31-32,38-40,42,49,52,65,67-68,70-77,79-81,87,95,100-103,107-111H,8,23,27,30,33-37,94H2,1-7H3,(H2,93,106)(H,96,113)(H,97,115)(H,98,112)(H,99,114)(H,116,117);14-21,24,26-35,40,50-51,56,67-68,71-81,88-89,100-105,109-114H,5-13,22-23,25,36-39,92H2,1-4H3,(H,93,118)(H,94,117)(H,95,108)(H,96,116)(H,97,119)(H,98,115)/t39-,40-,42?,49-,52+,65?,67-,68+,70+,71-,72-,73-,74-,75+,76-,77+,79?,80-,81+,87-,88?,89?;50-,51+,56-,67?,68+,71-,72-,73+,74+,75?,76-,77-,78+,79-,80?,81?,88+,89-/m01/s1
• InChIKey: UVFTUNQLWBMYRQ-CRYRMXDFSA-N
• XLogP: 13.50
• TPSA: 1070.26 Ų
• H-Bond Donors: 36
• H-Bond Acceptors: 56
• Rotatable Bonds: 40
• Heavy Atoms: 251
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3576.89
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	36
H-Bond Acceptors ≤ 10	56

Frequently Asked Questions

What is the IUPAC name of (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-64-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(10-methylundecanoylamino)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-2,26,31,44,49-pentahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,53,55-tetrazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide;(1S,2R,18S,19R,22S,25R,28R,40S)-2-[(2R,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,4S,5S)-3-[(2R,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-carboxylic acid?

The IUPAC name of (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-64-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(10-methylundecanoylamino)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-2,26,31,44,49-pentahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,53,55-tetrazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide;(1S,2R,18S,19R,22S,25R,28R,40S)-2-[(2R,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,4S,5S)-3-[(2R,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-carboxylic acid (CID 161203028) is (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-64-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(10-methylundecanoylamino)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-2,26,31,44,49-pentahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,53,55-tetrazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide;(1S,2R,18S,19R,22S,25R,28R,40S)-2-[(2R,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,4S,5S)-3-[(2R,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-carboxylic acid.

What is the SMILES notation for (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-64-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(10-methylundecanoylamino)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-2,26,31,44,49-pentahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,53,55-tetrazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide;(1S,2R,18S,19R,22S,25R,28R,40S)-2-[(2R,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,4S,5S)-3-[(2R,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-carboxylic acid?

The canonical SMILES for (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-64-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(10-methylundecanoylamino)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-2,26,31,44,49-pentahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,53,55-tetrazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide;(1S,2R,18S,19R,22S,25R,28R,40S)-2-[(2R,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,4S,5S)-3-[(2R,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-carboxylic acid is CC(C)CCCCCCCCC(=O)NC1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](CC(=O)[C@@H]4NC(=O)[C@H]4CC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)[C@H](N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(O[C@@H]4O[C@@H](CO)[C@H](O)C(O)C4O)cc(O)cc3[C@@H](C(=O)NCCCN(C)C)NC2=O)OC(CO)[C@@H](O)[C@@H]1O.CCC(CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3CC(C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O[C@@H]2CC(C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@@H]1O.

What is the InChIKey of (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-64-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(10-methylundecanoylamino)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-2,26,31,44,49-pentahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,53,55-tetrazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide;(1S,2R,18S,19R,22S,25R,28R,40S)-2-[(2R,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,4S,5S)-3-[(2R,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-carboxylic acid?

The InChIKey is UVFTUNQLWBMYRQ-CRYRMXDFSA-N. The full InChI is InChI=1S/C89H100Cl3N7O26.C89H102Cl2N8O27/c1-8-42(23-38(2)3)82(112)98-72-59(104)27-49(30-66(93)106)83(113)96-70-48-28-63(120-61-21-16-46(74(72)107)25-55(61)91)78(125-87-79(76(109)75(108)65(37-100)122-87)124-68-35-89(7,81(111)40(5)119-68)95-36-41-9-11-43(12-10-41)44-13-18-50(90)19-14-44)64(29-48)121-62-22-17-47(26-56(62)92)77(123-67-34-88(6,94)80(110)39(4)118-67)73-85(115)97-71(86(116)117)54-31-51(101)32-58(103)69(54)53-24-45(15-20-57(53)102)52(33-60(70)105)84(114)99-73;1-40(2)12-9-7-5-6-8-10-13-69(108)95-75-79(112)77(110)67(38-100)124-88(75)126-82-65-31-46-32-66(82)122-62-21-17-44(29-55(62)91)76(109)74-87(119)97-73(86(118)93-22-11-23-99(3)4)53-34-48(103)35-64(123-89-81(114)80(113)78(111)68(39-101)125-89)70(53)52-28-42(15-18-57(52)104)50(83(115)98-74)37-60(107)72(46)96-84(116)51-36-59(106)56(25-41-14-20-61(121-65)54(90)24-41)94-85(117)71(92)43-16-19-58(105)63(30-43)120-49-27-45(51)26-47(102)33-49/h9-22,24-26,28-29,31-32,38-40,42,49,52,65,67-68,70-77,79-81,87,95,100-103,107-111H,8,23,27,30,33-37,94H2,1-7H3,(H2,93,106)(H,96,113)(H,97,115)(H,98,112)(H,99,114)(H,116,117);14-21,24,26-35,40,50-51,56,67-68,71-81,88-89,100-105,109-114H,5-13,22-23,25,36-39,92H2,1-4H3,(H,93,118)(H,94,117)(H,95,108)(H,96,116)(H,97,119)(H,98,115)/t39-,40-,42?,49-,52+,65?,67-,68+,70+,71-,72-,73-,74-,75+,76-,77+,79?,80-,81+,87-,88?,89?;50-,51+,56-,67?,68+,71-,72-,73+,74+,75?,76-,77-,78+,79-,80?,81?,88+,89-/m01/s1.

What are the key properties of (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-64-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(10-methylundecanoylamino)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-2,26,31,44,49-pentahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,53,55-tetrazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide;(1S,2R,18S,19R,22S,25R,28R,40S)-2-[(2R,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,4S,5S)-3-[(2R,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-carboxylic acid?

(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-64-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(10-methylundecanoylamino)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-2,26,31,44,49-pentahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,53,55-tetrazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide;(1S,2R,18S,19R,22S,25R,28R,40S)-2-[(2R,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,4S,5S)-3-[(2R,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-carboxylic acid has a molecular weight of 3576.89 g/mol, XLogP of 13.50, 40 rotatable bonds, 36 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-64-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(10-methylundecanoylamino)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-2,26,31,44,49-pentahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,53,55-tetrazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide;(1S,2R,18S,19R,22S,25R,28R,40S)-2-[(2R,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,4S,5S)-3-[(2R,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-carboxylic acid is sourced from PubChem (CID 161203028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).