(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[2-[7-(ethylamino)heptoxy]ethylamino]methyl]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-36-[[2-[5-(methylamino)pentoxy]ethylamino]methyl]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide

C167H208Cl4N14O44 — CID 159020341

About (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[2-[7-(ethylamino)heptoxy]ethylamino]methyl]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-36-[[2-[5-(methylamino)pentoxy]ethylamino]methyl]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide

(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[2-[7-(ethylamino)heptoxy]ethylamino]methyl]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-36-[[2-[5-(methylamino)pentoxy]ethylamino]methyl]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide (PubChem CID 159020341) has the molecular formula C167H208Cl4N14O44 and a molecular weight of 3257.37 g/mol. Its IUPAC name is (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[2-[7-(ethylamino)heptoxy]ethylamino]methyl]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-36-[[2-[5-(methylamino)pentoxy]ethylamino]methyl]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[2-[7-(ethylamino)heptoxy]ethylamino]methyl]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-36-[[2-[5-(methylamino)pentoxy]ethylamino]methyl]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide
• PubChem CID: 159020341
• Molecular Formula: C167H208Cl4N14O44
• Molecular Weight: 3257.37 g/mol
• Exact Mass: 3253.32
• IUPAC Name: (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[2-[7-(ethylamino)heptoxy]ethylamino]methyl]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-36-[[2-[5-(methylamino)pentoxy]ethylamino]methyl]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide
• 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](C(=O)CC4C5CC6CC(C5)CC4C6)c4cc(O)c(CNCCOCCCCCNC)c(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)Oc2ccc(cc2Cl)[C@H]1O.CCNCCCCCCCOCCNCc1c(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)Oc3ccc(cc3Cl)[C@@H](O)[C@H](NC1=O)C(=O)N[C@@H]2C(=O)CC1C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C85H107Cl2N7O22.C82H101Cl2N7O22/c1-5-43(22-40(3)4)81(108)93-72-60(98)31-50(34-68(88)101)82(109)91-70-49-32-65(113-63-16-13-45(74(72)102)29-56(63)86)80(116-85-79(107)78(106)77(105)67(39-95)115-85)66(33-49)114-64-17-14-46(30-57(64)87)75(103)73-84(111)92-71(62(100)35-51-47-24-41-23-42(26-47)27-48(51)25-41)54-37-59(97)55(38-90-19-21-112-20-11-9-7-8-10-18-89-6-2)76(104)69(54)53-28-44(12-15-58(53)96)52(36-61(70)99)83(110)94-73;1-5-40(19-37(2)3)78(105)90-69-57(95)28-47(31-65(85)98)79(106)88-67-46-29-62(110-60-13-10-42(71(69)99)26-53(60)83)77(113-82-76(104)75(103)74(102)64(36-92)112-82)63(30-46)111-61-14-11-43(27-54(61)84)72(100)70-81(108)89-68(59(97)32-48-44-21-38-20-39(23-44)24-45(48)22-38)51-34-56(94)52(35-87-16-18-109-17-8-6-7-15-86-4)73(101)66(51)50-25-41(9-12-55(50)93)49(33-58(67)96)80(107)91-70/h12-17,28-30,32-33,37,40-43,47-48,50-52,67,70-75,77-79,85,89-90,95-97,102-107H,5-11,18-27,31,34-36,38-39H2,1-4H3,(H2,88,101)(H,91,109)(H,92,111)(H,93,108)(H,94,110);9-14,25-27,29-30,34,37-40,44-45,47-49,64,67-72,74-76,82,86-87,92-94,99-104H,5-8,15-24,28,31-33,35-36H2,1-4H3,(H2,85,98)(H,88,106)(H,89,108)(H,90,105)(H,91,107)/t41?,42?,43-,47?,48?,50+,51?,52-,67-,70-,71+,72+,73+,74-,75-,77-,78+,79-,85+;38?,39?,40?,44?,45?,47-,48?,49+,64+,67+,68-,69-,70-,71+,72+,74+,75-,76+,82-/m10/s1
• InChIKey: JTPMPZMANWNULI-ZPGBIHRLSA-N
• XLogP: 14.62
• TPSA: 925.96 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 48
• Rotatable Bonds: 51
• Heavy Atoms: 229
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3257.37
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	48

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[2-[7-(ethylamino)heptoxy]ethylamino]methyl]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-36-[[2-[5-(methylamino)pentoxy]ethylamino]methyl]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide?

The IUPAC name of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[2-[7-(ethylamino)heptoxy]ethylamino]methyl]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-36-[[2-[5-(methylamino)pentoxy]ethylamino]methyl]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide (CID 159020341) is (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[2-[7-(ethylamino)heptoxy]ethylamino]methyl]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-36-[[2-[5-(methylamino)pentoxy]ethylamino]methyl]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide.

What is the SMILES notation for (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[2-[7-(ethylamino)heptoxy]ethylamino]methyl]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-36-[[2-[5-(methylamino)pentoxy]ethylamino]methyl]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide?

The canonical SMILES for (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[2-[7-(ethylamino)heptoxy]ethylamino]methyl]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-36-[[2-[5-(methylamino)pentoxy]ethylamino]methyl]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide 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](C(=O)CC4C5CC6CC(C5)CC4C6)c4cc(O)c(CNCCOCCCCCNC)c(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)Oc2ccc(cc2Cl)[C@H]1O.CCNCCCCCCCOCCNCc1c(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)Oc3ccc(cc3Cl)[C@@H](O)[C@H](NC1=O)C(=O)N[C@@H]2C(=O)CC1C2CC3CC(C2)CC1C3.

What is the InChIKey of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[2-[7-(ethylamino)heptoxy]ethylamino]methyl]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-36-[[2-[5-(methylamino)pentoxy]ethylamino]methyl]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide?

The InChIKey is JTPMPZMANWNULI-ZPGBIHRLSA-N. The full InChI is InChI=1S/C85H107Cl2N7O22.C82H101Cl2N7O22/c1-5-43(22-40(3)4)81(108)93-72-60(98)31-50(34-68(88)101)82(109)91-70-49-32-65(113-63-16-13-45(74(72)102)29-56(63)86)80(116-85-79(107)78(106)77(105)67(39-95)115-85)66(33-49)114-64-17-14-46(30-57(64)87)75(103)73-84(111)92-71(62(100)35-51-47-24-41-23-42(26-47)27-48(51)25-41)54-37-59(97)55(38-90-19-21-112-20-11-9-7-8-10-18-89-6-2)76(104)69(54)53-28-44(12-15-58(53)96)52(36-61(70)99)83(110)94-73;1-5-40(19-37(2)3)78(105)90-69-57(95)28-47(31-65(85)98)79(106)88-67-46-29-62(110-60-13-10-42(71(69)99)26-53(60)83)77(113-82-76(104)75(103)74(102)64(36-92)112-82)63(30-46)111-61-14-11-43(27-54(61)84)72(100)70-81(108)89-68(59(97)32-48-44-21-38-20-39(23-44)24-45(48)22-38)51-34-56(94)52(35-87-16-18-109-17-8-6-7-15-86-4)73(101)66(51)50-25-41(9-12-55(50)93)49(33-58(67)96)80(107)91-70/h12-17,28-30,32-33,37,40-43,47-48,50-52,67,70-75,77-79,85,89-90,95-97,102-107H,5-11,18-27,31,34-36,38-39H2,1-4H3,(H2,88,101)(H,91,109)(H,92,111)(H,93,108)(H,94,110);9-14,25-27,29-30,34,37-40,44-45,47-49,64,67-72,74-76,82,86-87,92-94,99-104H,5-8,15-24,28,31-33,35-36H2,1-4H3,(H2,85,98)(H,88,106)(H,89,108)(H,90,105)(H,91,107)/t41?,42?,43-,47?,48?,50+,51?,52-,67-,70-,71+,72+,73+,74-,75-,77-,78+,79-,85+;38?,39?,40?,44?,45?,47-,48?,49+,64+,67+,68-,69-,70-,71+,72+,74+,75-,76+,82-/m10/s1.

What are the key properties of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[2-[7-(ethylamino)heptoxy]ethylamino]methyl]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-36-[[2-[5-(methylamino)pentoxy]ethylamino]methyl]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide?

(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[2-[7-(ethylamino)heptoxy]ethylamino]methyl]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-36-[[2-[5-(methylamino)pentoxy]ethylamino]methyl]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide has a molecular weight of 3257.37 g/mol, XLogP of 14.62, 51 rotatable bonds, 32 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[2-[7-(ethylamino)heptoxy]ethylamino]methyl]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-36-[[2-[5-(methylamino)pentoxy]ethylamino]methyl]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide is sourced from PubChem (CID 159020341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).