(1S,2R,18R,19R,22S,25R,28R,40S)-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-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-36-[[2-(nonylsulfonylamino)ethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40S)-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-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-36-[[2-(octylsulfonylamino)ethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid

C161H206Cl4N16O52S2 — CID 161167356

About (1S,2R,18R,19R,22S,25R,28R,40S)-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-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-36-[[2-(nonylsulfonylamino)ethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40S)-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-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-36-[[2-(octylsulfonylamino)ethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid

(1S,2R,18R,19R,22S,25R,28R,40S)-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-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-36-[[2-(nonylsulfonylamino)ethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40S)-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-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-36-[[2-(octylsulfonylamino)ethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (PubChem CID 161167356) has the molecular formula C161H206Cl4N16O52S2 and a molecular weight of 3403.42 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-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-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-36-[[2-(nonylsulfonylamino)ethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40S)-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-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-36-[[2-(octylsulfonylamino)ethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,22S,25R,28R,40S)-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-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-36-[[2-(nonylsulfonylamino)ethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40S)-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-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-36-[[2-(octylsulfonylamino)ethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid
• PubChem CID: 161167356
• Molecular Formula: C161H206Cl4N16O52S2
• Molecular Weight: 3403.42 g/mol
• Exact Mass: 3399.22
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40S)-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-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-36-[[2-(nonylsulfonylamino)ethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40S)-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-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-36-[[2-(octylsulfonylamino)ethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid
• SMILES: CCCCCCCCCS(=O)(=O)NCCNCc1c(O)cc2c(c1O)-c1cc(ccc1O)[C@H]1CC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)CC(=O)[C@H](NC(=O)[C@H](CC)CC(C)C)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)Oc3ccc(cc3Cl)[C@@H](O)[C@H](NC1=O)C(=O)N[C@@H]2C(=O)O.CCCCCCCCS(=O)(=O)NCCNCc1c(O)cc2c(c1O)-c1cc(ccc1O)[C@H]1CC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)CC(=O)[C@H](NC(=O)[C@H](CC)CC(C)C)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)Oc3ccc(cc3Cl)[C@@H](O)[C@H](NC1=O)C(=O)N[C@@H]2C(=O)O
• InChI: InChI=1S/C81H104Cl2N8O26S.C80H102Cl2N8O26S/c1-7-9-10-11-12-13-14-23-118(110,111)87-22-21-86-35-48-52(94)33-47-62(69(48)100)46-25-40(15-18-51(46)93)45-32-54(96)63-43-29-57(113-55-19-16-41(26-49(55)82)67(98)65(90-75(104)39(8-2)24-37(3)4)53(95)28-44(31-60(84)97)76(105)88-63)72(117-80-73(71(102)70(101)59(36-92)115-80)116-61-34-81(6,85)74(103)38(5)112-61)58(30-43)114-56-20-17-42(27-50(56)83)68(99)66(91-77(45)106)78(107)89-64(47)79(108)109;1-7-9-10-11-12-13-22-117(109,110)86-21-20-85-34-47-51(93)32-46-61(68(47)99)45-24-39(14-17-50(45)92)44-31-53(95)62-42-28-56(112-54-18-15-40(25-48(54)81)66(97)64(89-74(103)38(8-2)23-36(3)4)52(94)27-43(30-59(83)96)75(104)87-62)71(116-79-72(70(101)69(100)58(35-91)114-79)115-60-33-80(6,84)73(102)37(5)111-60)57(29-42)113-55-19-16-41(26-49(55)82)67(98)65(90-76(44)105)77(106)88-63(46)78(107)108/h15-20,25-27,29-30,33,37-39,44-45,59,61,63-68,70-71,73-74,80,86-87,92-94,98-103H,7-14,21-24,28,31-32,34-36,85H2,1-6H3,(H2,84,97)(H,88,105)(H,89,107)(H,90,104)(H,91,106)(H,108,109);14-19,24-26,28-29,32,36-38,43-44,58,60,62-67,69-70,72-73,79,85-86,91-93,97-102H,7-13,20-23,27,30-31,33-35,84H2,1-6H3,(H2,83,96)(H,87,104)(H,88,106)(H,89,103)(H,90,105)(H,107,108)/t38-,39+,44-,45+,59+,61-,63+,64-,65-,66-,67+,68+,70+,71-,73+,74+,80-,81-;37-,38+,43-,44+,58+,60-,62+,63-,64-,65-,66+,67+,69+,70-,72+,73+,79-,80-/m00/s1
• InChIKey: UQSKNVMXDZRYNR-PINRQTCTSA-N
• XLogP: 10.17
• TPSA: 1105.20 Ų
• H-Bond Donors: 36
• H-Bond Acceptors: 54
• Rotatable Bonds: 53
• Heavy Atoms: 235
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3403.42
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	36
H-Bond Acceptors ≤ 10	54

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-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-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-36-[[2-(nonylsulfonylamino)ethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40S)-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-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-36-[[2-(octylsulfonylamino)ethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?

The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-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-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-36-[[2-(nonylsulfonylamino)ethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40S)-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-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-36-[[2-(octylsulfonylamino)ethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (CID 161167356) is (1S,2R,18R,19R,22S,25R,28R,40S)-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-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-36-[[2-(nonylsulfonylamino)ethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40S)-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-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-36-[[2-(octylsulfonylamino)ethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid.

What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40S)-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-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-36-[[2-(nonylsulfonylamino)ethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40S)-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-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-36-[[2-(octylsulfonylamino)ethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?

The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40S)-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-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-36-[[2-(nonylsulfonylamino)ethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40S)-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-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-36-[[2-(octylsulfonylamino)ethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid is CCCCCCCCCS(=O)(=O)NCCNCc1c(O)cc2c(c1O)-c1cc(ccc1O)[C@H]1CC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)CC(=O)[C@H](NC(=O)[C@H](CC)CC(C)C)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)Oc3ccc(cc3Cl)[C@@H](O)[C@H](NC1=O)C(=O)N[C@@H]2C(=O)O.CCCCCCCCS(=O)(=O)NCCNCc1c(O)cc2c(c1O)-c1cc(ccc1O)[C@H]1CC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)CC(=O)[C@H](NC(=O)[C@H](CC)CC(C)C)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)Oc3ccc(cc3Cl)[C@@H](O)[C@H](NC1=O)C(=O)N[C@@H]2C(=O)O.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-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-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-36-[[2-(nonylsulfonylamino)ethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40S)-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-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-36-[[2-(octylsulfonylamino)ethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?

The InChIKey is UQSKNVMXDZRYNR-PINRQTCTSA-N. The full InChI is InChI=1S/C81H104Cl2N8O26S.C80H102Cl2N8O26S/c1-7-9-10-11-12-13-14-23-118(110,111)87-22-21-86-35-48-52(94)33-47-62(69(48)100)46-25-40(15-18-51(46)93)45-32-54(96)63-43-29-57(113-55-19-16-41(26-49(55)82)67(98)65(90-75(104)39(8-2)24-37(3)4)53(95)28-44(31-60(84)97)76(105)88-63)72(117-80-73(71(102)70(101)59(36-92)115-80)116-61-34-81(6,85)74(103)38(5)112-61)58(30-43)114-56-20-17-42(27-50(56)83)68(99)66(91-77(45)106)78(107)89-64(47)79(108)109;1-7-9-10-11-12-13-22-117(109,110)86-21-20-85-34-47-51(93)32-46-61(68(47)99)45-24-39(14-17-50(45)92)44-31-53(95)62-42-28-56(112-54-18-15-40(25-48(54)81)66(97)64(89-74(103)38(8-2)23-36(3)4)52(94)27-43(30-59(83)96)75(104)87-62)71(116-79-72(70(101)69(100)58(35-91)114-79)115-60-33-80(6,84)73(102)37(5)111-60)57(29-42)113-55-19-16-41(26-49(55)82)67(98)65(90-76(44)105)77(106)88-63(46)78(107)108/h15-20,25-27,29-30,33,37-39,44-45,59,61,63-68,70-71,73-74,80,86-87,92-94,98-103H,7-14,21-24,28,31-32,34-36,85H2,1-6H3,(H2,84,97)(H,88,105)(H,89,107)(H,90,104)(H,91,106)(H,108,109);14-19,24-26,28-29,32,36-38,43-44,58,60,62-67,69-70,72-73,79,85-86,91-93,97-102H,7-13,20-23,27,30-31,33-35,84H2,1-6H3,(H2,83,96)(H,87,104)(H,88,106)(H,89,103)(H,90,105)(H,107,108)/t38-,39+,44-,45+,59+,61-,63+,64-,65-,66-,67+,68+,70+,71-,73+,74+,80-,81-;37-,38+,43-,44+,58+,60-,62+,63-,64-,65-,66+,67+,69+,70-,72+,73+,79-,80-/m00/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-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-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-36-[[2-(nonylsulfonylamino)ethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40S)-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-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-36-[[2-(octylsulfonylamino)ethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?

(1S,2R,18R,19R,22S,25R,28R,40S)-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-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-36-[[2-(nonylsulfonylamino)ethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40S)-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-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-36-[[2-(octylsulfonylamino)ethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid has a molecular weight of 3403.42 g/mol, XLogP of 10.17, 53 rotatable bonds, 36 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,28R,40S)-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-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-36-[[2-(nonylsulfonylamino)ethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40S)-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-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-36-[[2-(octylsulfonylamino)ethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid is sourced from PubChem (CID 161167356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).