(1S,2R,18R,19R,22S,25R,28S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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(39),35,37,46,49-pentadecaene-40-carboxamide;[(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-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]-2,18,32,35,37-pentahydroxy-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(39),35,37,46,49-pentadecaen-40-yl] formate

C169H186Cl6N14O47 — CID 160763532

About (1S,2R,18R,19R,22S,25R,28S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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(39),35,37,46,49-pentadecaene-40-carboxamide;[(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-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]-2,18,32,35,37-pentahydroxy-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(39),35,37,46,49-pentadecaen-40-yl] formate

(1S,2R,18R,19R,22S,25R,28S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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(39),35,37,46,49-pentadecaene-40-carboxamide;[(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-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]-2,18,32,35,37-pentahydroxy-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(39),35,37,46,49-pentadecaen-40-yl] formate (PubChem CID 160763532) has the molecular formula C169H186Cl6N14O47 and a molecular weight of 3378.12 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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(39),35,37,46,49-pentadecaene-40-carboxamide;[(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-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]-2,18,32,35,37-pentahydroxy-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(39),35,37,46,49-pentadecaen-40-yl] formate.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,22S,25R,28S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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(39),35,37,46,49-pentadecaene-40-carboxamide;[(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-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]-2,18,32,35,37-pentahydroxy-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(39),35,37,46,49-pentadecaen-40-yl] formate
• PubChem CID: 160763532
• Molecular Formula: C169H186Cl6N14O47
• Molecular Weight: 3378.12 g/mol
• Exact Mass: 3373.07
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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(39),35,37,46,49-pentadecaene-40-carboxamide;[(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-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]-2,18,32,35,37-pentahydroxy-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(39),35,37,46,49-pentadecaen-40-yl] formate
• SMILES: 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](OC=O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2O[C@H](CO)C(O)C(O)[C@H]2O[C@H]2CC(C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O.CC[C@H](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)NC(C(=O)NCCCN(C)C)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2O[C@H](CO)C(O)C(O)[C@H]2O[C@H]2CC(C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C87H99Cl3N8O23.C82H87Cl3N6O24/c1-8-43(26-40(2)3)81(111)96-72-60(103)30-50(33-67(91)105)82(112)94-70-49-31-64(117-62-22-17-47(74(72)106)28-56(62)89)78(121-86-79(77(109)76(108)66(39-99)119-86)120-68-37-87(5,80(110)41(4)116-68)93-38-42-10-12-44(13-11-42)45-14-19-51(88)20-15-45)65(32-49)118-63-23-18-48(29-57(63)90)75(107)73-85(115)95-71(84(114)92-24-9-25-98(6)7)55-34-52(100)35-59(102)69(55)54-27-46(16-21-58(54)101)53(36-61(70)104)83(113)97-73;1-6-39(21-36(2)3)76(105)89-67-56(97)25-46(28-63(86)99)77(106)88-66-45-26-60(111-58-19-14-43(69(67)100)23-52(58)84)73(115-81-74(72(103)71(102)62(34-92)113-81)114-64-32-82(5,75(104)37(4)110-64)87-33-38-7-9-40(10-8-38)41-11-16-47(83)17-12-41)61(27-45)112-59-20-15-44(24-53(59)85)70(101)68-79(108)91-80(109-35-93)51-29-48(94)30-55(96)65(51)50-22-42(13-18-54(50)95)49(31-57(66)98)78(107)90-68/h10-23,27-29,31-32,34-35,40-41,43,50,53,66,68,70-77,79-80,86,93,99-102,106-110H,8-9,24-26,30,33,36-39H2,1-7H3,(H2,91,105)(H,92,114)(H,94,112)(H,95,115)(H,96,111)(H,97,113);7-20,22-24,26-27,29-30,35-37,39,46,49,62,64,66-72,74-75,80-81,87,92,94-96,100-104H,6,21,25,28,31-34H2,1-5H3,(H2,86,99)(H,88,106)(H,89,105)(H,90,107)(H,91,108)/t41?,43-,50+,53+,66-,68+,70-,71?,72+,73+,74-,75-,76?,77?,79-,80-,86?,87?;37?,39?,46-,49-,62+,64-,66+,67-,68-,69+,70+,71?,72?,74+,75+,80+,81?,82?/m10/s1
• InChIKey: RYJOIGKJNKQLGH-MSHCLTFPSA-N
• XLogP: 15.37
• TPSA: 944.86 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 50
• Rotatable Bonds: 39
• Heavy Atoms: 236
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3378.12
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	50

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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(39),35,37,46,49-pentadecaene-40-carboxamide;[(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-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]-2,18,32,35,37-pentahydroxy-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(39),35,37,46,49-pentadecaen-40-yl] formate?

The IUPAC name of (1S,2R,18R,19R,22S,25R,28S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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(39),35,37,46,49-pentadecaene-40-carboxamide;[(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-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]-2,18,32,35,37-pentahydroxy-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(39),35,37,46,49-pentadecaen-40-yl] formate (CID 160763532) is (1S,2R,18R,19R,22S,25R,28S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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(39),35,37,46,49-pentadecaene-40-carboxamide;[(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-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]-2,18,32,35,37-pentahydroxy-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(39),35,37,46,49-pentadecaen-40-yl] formate.

What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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(39),35,37,46,49-pentadecaene-40-carboxamide;[(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-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]-2,18,32,35,37-pentahydroxy-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(39),35,37,46,49-pentadecaen-40-yl] formate?

The canonical SMILES for (1S,2R,18R,19R,22S,25R,28S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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(39),35,37,46,49-pentadecaene-40-carboxamide;[(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-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]-2,18,32,35,37-pentahydroxy-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(39),35,37,46,49-pentadecaen-40-yl] formate is 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](OC=O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2O[C@H](CO)C(O)C(O)[C@H]2O[C@H]2CC(C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O.CC[C@H](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)NC(C(=O)NCCCN(C)C)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2O[C@H](CO)C(O)C(O)[C@H]2O[C@H]2CC(C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,28S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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(39),35,37,46,49-pentadecaene-40-carboxamide;[(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-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]-2,18,32,35,37-pentahydroxy-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(39),35,37,46,49-pentadecaen-40-yl] formate?

The InChIKey is RYJOIGKJNKQLGH-MSHCLTFPSA-N. The full InChI is InChI=1S/C87H99Cl3N8O23.C82H87Cl3N6O24/c1-8-43(26-40(2)3)81(111)96-72-60(103)30-50(33-67(91)105)82(112)94-70-49-31-64(117-62-22-17-47(74(72)106)28-56(62)89)78(121-86-79(77(109)76(108)66(39-99)119-86)120-68-37-87(5,80(110)41(4)116-68)93-38-42-10-12-44(13-11-42)45-14-19-51(88)20-15-45)65(32-49)118-63-23-18-48(29-57(63)90)75(107)73-85(115)95-71(84(114)92-24-9-25-98(6)7)55-34-52(100)35-59(102)69(55)54-27-46(16-21-58(54)101)53(36-61(70)104)83(113)97-73;1-6-39(21-36(2)3)76(105)89-67-56(97)25-46(28-63(86)99)77(106)88-66-45-26-60(111-58-19-14-43(69(67)100)23-52(58)84)73(115-81-74(72(103)71(102)62(34-92)113-81)114-64-32-82(5,75(104)37(4)110-64)87-33-38-7-9-40(10-8-38)41-11-16-47(83)17-12-41)61(27-45)112-59-20-15-44(24-53(59)85)70(101)68-79(108)91-80(109-35-93)51-29-48(94)30-55(96)65(51)50-22-42(13-18-54(50)95)49(31-57(66)98)78(107)90-68/h10-23,27-29,31-32,34-35,40-41,43,50,53,66,68,70-77,79-80,86,93,99-102,106-110H,8-9,24-26,30,33,36-39H2,1-7H3,(H2,91,105)(H,92,114)(H,94,112)(H,95,115)(H,96,111)(H,97,113);7-20,22-24,26-27,29-30,35-37,39,46,49,62,64,66-72,74-75,80-81,87,92,94-96,100-104H,6,21,25,28,31-34H2,1-5H3,(H2,86,99)(H,88,106)(H,89,105)(H,90,107)(H,91,108)/t41?,43-,50+,53+,66-,68+,70-,71?,72+,73+,74-,75-,76?,77?,79-,80-,86?,87?;37?,39?,46-,49-,62+,64-,66+,67-,68-,69+,70+,71?,72?,74+,75+,80+,81?,82?/m10/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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(39),35,37,46,49-pentadecaene-40-carboxamide;[(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-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]-2,18,32,35,37-pentahydroxy-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(39),35,37,46,49-pentadecaen-40-yl] formate?

(1S,2R,18R,19R,22S,25R,28S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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(39),35,37,46,49-pentadecaene-40-carboxamide;[(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-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]-2,18,32,35,37-pentahydroxy-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(39),35,37,46,49-pentadecaen-40-yl] formate has a molecular weight of 3378.12 g/mol, XLogP of 15.37, 39 rotatable bonds, 31 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,28S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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(39),35,37,46,49-pentadecaene-40-carboxamide;[(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-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]-2,18,32,35,37-pentahydroxy-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(39),35,37,46,49-pentadecaen-40-yl] formate is sourced from PubChem (CID 160763532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).