(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-36-[(2-acetamidoethylamino)methyl]-40-[2-(2-adamantyl)acetyl]-49-[(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-2,18,37,45,45-pentahydroxy-22-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-36-[(2-acetamidoethylamino)methyl]-40-[2-(2-adamantyl)acetyl]-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-methoxyphenyl)carbamoylamino]-2-oxoethyl]-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide

C187H222Cl4N18O52 — CID 161182471

About (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-36-[(2-acetamidoethylamino)methyl]-40-[2-(2-adamantyl)acetyl]-49-[(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-2,18,37,45,45-pentahydroxy-22-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-36-[(2-acetamidoethylamino)methyl]-40-[2-(2-adamantyl)acetyl]-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-methoxyphenyl)carbamoylamino]-2-oxoethyl]-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide

(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-36-[(2-acetamidoethylamino)methyl]-40-[2-(2-adamantyl)acetyl]-49-[(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-2,18,37,45,45-pentahydroxy-22-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-36-[(2-acetamidoethylamino)methyl]-40-[2-(2-adamantyl)acetyl]-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-methoxyphenyl)carbamoylamino]-2-oxoethyl]-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide (PubChem CID 161182471) has the molecular formula C187H222Cl4N18O52 and a molecular weight of 3695.72 g/mol. Its IUPAC name is (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-36-[(2-acetamidoethylamino)methyl]-40-[2-(2-adamantyl)acetyl]-49-[(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-2,18,37,45,45-pentahydroxy-22-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-36-[(2-acetamidoethylamino)methyl]-40-[2-(2-adamantyl)acetyl]-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-methoxyphenyl)carbamoylamino]-2-oxoethyl]-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-36-[(2-acetamidoethylamino)methyl]-40-[2-(2-adamantyl)acetyl]-49-[(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-2,18,37,45,45-pentahydroxy-22-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-36-[(2-acetamidoethylamino)methyl]-40-[2-(2-adamantyl)acetyl]-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-methoxyphenyl)carbamoylamino]-2-oxoethyl]-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide
• PubChem CID: 161182471
• Molecular Formula: C187H222Cl4N18O52
• Molecular Weight: 3695.72 g/mol
• Exact Mass: 3691.40
• IUPAC Name: (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-36-[(2-acetamidoethylamino)methyl]-40-[2-(2-adamantyl)acetyl]-49-[(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-2,18,37,45,45-pentahydroxy-22-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-36-[(2-acetamidoethylamino)methyl]-40-[2-(2-adamantyl)acetyl]-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-methoxyphenyl)carbamoylamino]-2-oxoethyl]-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide
• SMILES: CC[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)C[C@H](CC(=O)NC(=O)Nc2ccc(OC)cc2)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(CNCCNC(C)=O)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[C@@H]2C[C@@](C)(N)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.CC[C@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(=O)NC(=O)Nc2ccc(OC)cc2)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(CNCCNC(C)=O)c5c4-c4cc3ccc4C5(O)O)[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/C94H111Cl2N9O26.C93H111Cl2N9O26/c1-8-45(21-40(2)3)87(118)104-78-64(109)30-52(33-72(112)101-92(122)100-53-12-14-54(125-7)15-13-53)88(119)102-76-51-31-69(127-67-17-10-47(80(78)113)28-61(67)95)84(131-91-85(83(116)82(115)71(39-106)129-91)130-73-37-93(6,97)86(117)41(4)126-73)70(32-51)128-68-18-11-48(29-62(68)96)81(114)79-90(121)103-77(66(111)34-55-49-23-43-22-44(25-49)26-50(55)24-43)58-36-63(108)59(38-98-19-20-99-42(5)107)75-74(58)57-27-46(9-16-60(57)94(75,123)124)56(35-65(76)110)89(120)105-79;1-8-45(21-40(2)3)87(119)103-77-64(109)30-52(33-72(112)100-92(123)99-53-12-14-54(124-7)15-13-53)88(120)101-75-51-31-69(126-67-17-10-47(79(77)113)28-60(67)94)84(130-91-85(83(117)82(116)71(39-105)128-91)129-73-37-93(6,96)86(118)41(4)125-73)70(32-51)127-68-18-11-48(29-61(68)95)80(114)78-90(122)102-76(66(111)34-55-49-23-43-22-44(25-49)26-50(55)24-43)58-36-63(108)59(38-97-19-20-98-42(5)106)81(115)74(58)57-27-46(9-16-62(57)107)56(35-65(75)110)89(121)104-78/h9-18,27-29,31-32,36,40-41,43-45,49-50,52,55-56,71,73,76-83,85-86,91,98,106,108,113-117,123-124H,8,19-26,30,33-35,37-39,97H2,1-7H3,(H,99,107)(H,102,119)(H,103,121)(H,104,118)(H,105,120)(H2,100,101,112,122);9-18,27-29,31-32,36,40-41,43-45,49-50,52,55-56,71,73,75-80,82-83,85-86,91,97,105,107-108,113-118H,8,19-26,30,33-35,37-39,96H2,1-7H3,(H,98,106)(H,101,120)(H,102,122)(H,103,119)(H,104,121)(H2,99,100,112,123)/t41-,43?,44?,45+,49?,50?,52-,55?,56+,71-,73+,76+,77+,78-,79+,80-,81+,82+,83-,85+,86-,91-,93+;41-,43?,44?,45+,49?,50?,52+,55?,56+,71-,73+,75-,76-,77+,78+,79+,80-,82+,83-,85+,86-,91-,93+/m00/s1
• InChIKey: USQNUCOSJNQNFU-AEEQSSGCSA-N
• XLogP: 14.22
• TPSA: 1079.28 Ų
• H-Bond Donors: 36
• H-Bond Acceptors: 56
• Rotatable Bonds: 44
• Heavy Atoms: 261
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3695.72
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	36
H-Bond Acceptors ≤ 10	56

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-36-[(2-acetamidoethylamino)methyl]-40-[2-(2-adamantyl)acetyl]-49-[(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-2,18,37,45,45-pentahydroxy-22-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-36-[(2-acetamidoethylamino)methyl]-40-[2-(2-adamantyl)acetyl]-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-methoxyphenyl)carbamoylamino]-2-oxoethyl]-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide?

The IUPAC name of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-36-[(2-acetamidoethylamino)methyl]-40-[2-(2-adamantyl)acetyl]-49-[(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-2,18,37,45,45-pentahydroxy-22-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-36-[(2-acetamidoethylamino)methyl]-40-[2-(2-adamantyl)acetyl]-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-methoxyphenyl)carbamoylamino]-2-oxoethyl]-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide (CID 161182471) is (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-36-[(2-acetamidoethylamino)methyl]-40-[2-(2-adamantyl)acetyl]-49-[(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-2,18,37,45,45-pentahydroxy-22-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-36-[(2-acetamidoethylamino)methyl]-40-[2-(2-adamantyl)acetyl]-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-methoxyphenyl)carbamoylamino]-2-oxoethyl]-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide.

What is the SMILES notation for (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-36-[(2-acetamidoethylamino)methyl]-40-[2-(2-adamantyl)acetyl]-49-[(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-2,18,37,45,45-pentahydroxy-22-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-36-[(2-acetamidoethylamino)methyl]-40-[2-(2-adamantyl)acetyl]-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-methoxyphenyl)carbamoylamino]-2-oxoethyl]-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide?

The canonical SMILES for (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-36-[(2-acetamidoethylamino)methyl]-40-[2-(2-adamantyl)acetyl]-49-[(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-2,18,37,45,45-pentahydroxy-22-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-36-[(2-acetamidoethylamino)methyl]-40-[2-(2-adamantyl)acetyl]-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-methoxyphenyl)carbamoylamino]-2-oxoethyl]-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide is CC[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)C[C@H](CC(=O)NC(=O)Nc2ccc(OC)cc2)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(CNCCNC(C)=O)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[C@@H]2C[C@@](C)(N)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.CC[C@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(=O)NC(=O)Nc2ccc(OC)cc2)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(CNCCNC(C)=O)c5c4-c4cc3ccc4C5(O)O)[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 (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-36-[(2-acetamidoethylamino)methyl]-40-[2-(2-adamantyl)acetyl]-49-[(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-2,18,37,45,45-pentahydroxy-22-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-36-[(2-acetamidoethylamino)methyl]-40-[2-(2-adamantyl)acetyl]-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-methoxyphenyl)carbamoylamino]-2-oxoethyl]-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide?

The InChIKey is USQNUCOSJNQNFU-AEEQSSGCSA-N. The full InChI is InChI=1S/C94H111Cl2N9O26.C93H111Cl2N9O26/c1-8-45(21-40(2)3)87(118)104-78-64(109)30-52(33-72(112)101-92(122)100-53-12-14-54(125-7)15-13-53)88(119)102-76-51-31-69(127-67-17-10-47(80(78)113)28-61(67)95)84(131-91-85(83(116)82(115)71(39-106)129-91)130-73-37-93(6,97)86(117)41(4)126-73)70(32-51)128-68-18-11-48(29-62(68)96)81(114)79-90(121)103-77(66(111)34-55-49-23-43-22-44(25-49)26-50(55)24-43)58-36-63(108)59(38-98-19-20-99-42(5)107)75-74(58)57-27-46(9-16-60(57)94(75,123)124)56(35-65(76)110)89(120)105-79;1-8-45(21-40(2)3)87(119)103-77-64(109)30-52(33-72(112)100-92(123)99-53-12-14-54(124-7)15-13-53)88(120)101-75-51-31-69(126-67-17-10-47(79(77)113)28-60(67)94)84(130-91-85(83(117)82(116)71(39-105)128-91)129-73-37-93(6,96)86(118)41(4)125-73)70(32-51)127-68-18-11-48(29-61(68)95)80(114)78-90(122)102-76(66(111)34-55-49-23-43-22-44(25-49)26-50(55)24-43)58-36-63(108)59(38-97-19-20-98-42(5)106)81(115)74(58)57-27-46(9-16-62(57)107)56(35-65(75)110)89(121)104-78/h9-18,27-29,31-32,36,40-41,43-45,49-50,52,55-56,71,73,76-83,85-86,91,98,106,108,113-117,123-124H,8,19-26,30,33-35,37-39,97H2,1-7H3,(H,99,107)(H,102,119)(H,103,121)(H,104,118)(H,105,120)(H2,100,101,112,122);9-18,27-29,31-32,36,40-41,43-45,49-50,52,55-56,71,73,75-80,82-83,85-86,91,97,105,107-108,113-118H,8,19-26,30,33-35,37-39,96H2,1-7H3,(H,98,106)(H,101,120)(H,102,122)(H,103,119)(H,104,121)(H2,99,100,112,123)/t41-,43?,44?,45+,49?,50?,52-,55?,56+,71-,73+,76+,77+,78-,79+,80-,81+,82+,83-,85+,86-,91-,93+;41-,43?,44?,45+,49?,50?,52+,55?,56+,71-,73+,75-,76-,77+,78+,79+,80-,82+,83-,85+,86-,91-,93+/m00/s1.

What are the key properties of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-36-[(2-acetamidoethylamino)methyl]-40-[2-(2-adamantyl)acetyl]-49-[(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-2,18,37,45,45-pentahydroxy-22-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-36-[(2-acetamidoethylamino)methyl]-40-[2-(2-adamantyl)acetyl]-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-methoxyphenyl)carbamoylamino]-2-oxoethyl]-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide?

(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-36-[(2-acetamidoethylamino)methyl]-40-[2-(2-adamantyl)acetyl]-49-[(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-2,18,37,45,45-pentahydroxy-22-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-36-[(2-acetamidoethylamino)methyl]-40-[2-(2-adamantyl)acetyl]-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-methoxyphenyl)carbamoylamino]-2-oxoethyl]-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide has a molecular weight of 3695.72 g/mol, XLogP of 14.22, 44 rotatable bonds, 36 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-36-[(2-acetamidoethylamino)methyl]-40-[2-(2-adamantyl)acetyl]-49-[(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-2,18,37,45,45-pentahydroxy-22-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-36-[(2-acetamidoethylamino)methyl]-40-[2-(2-adamantyl)acetyl]-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-methoxyphenyl)carbamoylamino]-2-oxoethyl]-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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide is sourced from PubChem (CID 161182471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).