3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-aminobutyl)-64-benzyl-22,67,88-tris[(2S)-butan-2-yl]-49-(2-carboxyethyl)-28-(carboxymethyl)-3,6,9,12,15,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,90,93,96-octacosahydroxy-73-[(1R)-1-hydroxyethyl]-46,61-bis(2-hydroxy-2-iminoethyl)-4,70-bis(hydroxymethyl)-34,76-bis[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-21,87-dioxo-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahecta-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,89,92,95-octacosaen-7-yl]propanoic acid

C152H220N38O43S6 — CID 163191902

About 3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-aminobutyl)-64-benzyl-22,67,88-tris[(2S)-butan-2-yl]-49-(2-carboxyethyl)-28-(carboxymethyl)-3,6,9,12,15,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,90,93,96-octacosahydroxy-73-[(1R)-1-hydroxyethyl]-46,61-bis(2-hydroxy-2-iminoethyl)-4,70-bis(hydroxymethyl)-34,76-bis[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-21,87-dioxo-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahecta-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,89,92,95-octacosaen-7-yl]propanoic acid

3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-aminobutyl)-64-benzyl-22,67,88-tris[(2S)-butan-2-yl]-49-(2-carboxyethyl)-28-(carboxymethyl)-3,6,9,12,15,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,90,93,96-octacosahydroxy-73-[(1R)-1-hydroxyethyl]-46,61-bis(2-hydroxy-2-iminoethyl)-4,70-bis(hydroxymethyl)-34,76-bis[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-21,87-dioxo-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahecta-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,89,92,95-octacosaen-7-yl]propanoic acid (PubChem CID 163191902) has the molecular formula C152H220N38O43S6 and a molecular weight of 3460.06 g/mol. Its IUPAC name is 3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-aminobutyl)-64-benzyl-22,67,88-tris[(2S)-butan-2-yl]-49-(2-carboxyethyl)-28-(carboxymethyl)-3,6,9,12,15,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,90,93,96-octacosahydroxy-73-[(1R)-1-hydroxyethyl]-46,61-bis(2-hydroxy-2-iminoethyl)-4,70-bis(hydroxymethyl)-34,76-bis[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-21,87-dioxo-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahecta-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,89,92,95-octacosaen-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-aminobutyl)-64-benzyl-22,67,88-tris[(2S)-butan-2-yl]-49-(2-carboxyethyl)-28-(carboxymethyl)-3,6,9,12,15,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,90,93,96-octacosahydroxy-73-[(1R)-1-hydroxyethyl]-46,61-bis(2-hydroxy-2-iminoethyl)-4,70-bis(hydroxymethyl)-34,76-bis[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-21,87-dioxo-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahecta-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,89,92,95-octacosaen-7-yl]propanoic acid
• PubChem CID: 163191902
• Molecular Formula: C152H220N38O43S6
• Molecular Weight: 3460.06 g/mol
• Exact Mass: 3457.45
• IUPAC Name: 3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-aminobutyl)-64-benzyl-22,67,88-tris[(2S)-butan-2-yl]-49-(2-carboxyethyl)-28-(carboxymethyl)-3,6,9,12,15,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,90,93,96-octacosahydroxy-73-[(1R)-1-hydroxyethyl]-46,61-bis(2-hydroxy-2-iminoethyl)-4,70-bis(hydroxymethyl)-34,76-bis[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-21,87-dioxo-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahecta-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,89,92,95-octacosaen-7-yl]propanoic acid
• SMILES: [H]/N=C(\O)C[C@H]1/N=C(\O)[C@@H](CCC(=O)O)/N=C(\O)[C@@H]2CSSC[C@H]3/N=C(/O)[C@@H](CO)/N=C(/O)[C@@H](CCC(=O)O)/N=C(/O)C/N=C(\O)[C@@H]4CSSC[C@H](/N=C(/O)[C@H](C/C(O)=N\[H])/N=C(/O)[C@H](Cc5ccccc5)/N=C(/O)[C@H]([C@@H](C)CC)/N=C(/O)[C@H](CO)/N=C(/O)[C@H]([C@H](C)O)/N=C(\O)[C@@H](Cc5ccc(O)cc5)/N=C(\O)[C@H](CSSC[C@@H](/N=C(\O)[C@@H](C(C)C)N=C(O)[C@@H](CCCCN)/N=C\1O)/C(O)=N/[C@H](Cc1ccc(O)cc1)/C(O)=N\[C@H](Cc1cnc[nH]1)/C(O)=N/[C@H](CC(=O)O)/C(O)=N\[C@@H](CCCCN)/C(O)=N\[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@@H]1/C(O)=N\4)/N=C(\O)[C@@H]1CCCN1C(=O)[C@@H]([C@@H](C)CC)/N=C(\O)[C@@H](Cc1c[nH]c4ccccc14)/N=C(\O)[C@H](C(C)C)/N=C/3O)/C(O)=N\[C@@H](CCCCN)/C(O)=N\2
• InChI: InChI=1S/C152H220N38O43S6/c1-12-76(8)120-149(230)173-95(54-80-28-16-15-17-29-80)131(212)171-100(60-113(157)197)134(215)178-106-69-235-234-67-104-124(205)160-64-114(198)162-92(45-47-115(199)200)126(207)175-102(65-191)138(219)179-109-72-239-236-68-105(177-125(206)89(165-140(106)221)32-20-23-49-153)141(222)166-93(46-48-116(201)202)127(208)170-99(59-112(156)196)133(214)163-90(33-21-24-50-154)128(209)183-119(75(6)7)148(229)182-108(143(224)167-94(55-81-37-41-85(194)42-38-81)130(211)169-98(58-84-63-158-73-161-84)132(213)172-101(61-117(203)204)135(216)164-91(34-22-25-51-155)129(210)186-121(77(9)13-2)151(232)189-52-26-35-110(189)145(226)180-104)71-238-237-70-107(142(223)168-96(56-82-39-43-86(195)44-40-82)136(217)188-123(79(11)193)150(231)176-103(66-192)139(220)185-120)181-146(227)111-36-27-53-190(111)152(233)122(78(10)14-3)187-137(218)97(174-147(228)118(74(4)5)184-144(109)225)57-83-62-159-88-31-19-18-30-87(83)88/h15-19,28-31,37-44,62-63,73-79,89-111,118-123,159,191-195H,12-14,20-27,32-36,45-61,64-72,153-155H2,1-11H3,(H2,156,196)(H2,157,197)(H,158,161)(H,160,205)(H,162,198)(H,163,214)(H,164,216)(H,165,221)(H,166,222)(H,167,224)(H,168,223)(H,169,211)(H,170,208)(H,171,212)(H,172,213)(H,173,230)(H,174,228)(H,175,207)(H,176,231)(H,177,206)(H,178,215)(H,179,219)(H,180,226)(H,181,227)(H,182,229)(H,183,209)(H,184,225)(H,185,220)(H,186,210)(H,187,218)(H,188,217)(H,199,200)(H,201,202)(H,203,204)/t76-,77-,78-,79-,89-,90+,91-,92+,93+,94+,95-,96+,97+,98+,99+,100-,101+,102+,103-,104-,105-,106-,107-,108+,109+,110+,111-,118-,119+,120-,121-,122+,123-/m0/s1
• InChIKey: MSVJOJFCJSDVQL-PTAXWXICSA-N
• XLogP: 15.99
• TPSA: 1376.88 Ų
• H-Bond Donors: 45
• H-Bond Acceptors: 50
• Rotatable Bonds: 45
• Heavy Atoms: 239
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3460.06
LogP ≤ 5	15.99
H-Bond Donors ≤ 5	45
H-Bond Acceptors ≤ 10	50

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-aminobutyl)-64-benzyl-22,67,88-tris[(2S)-butan-2-yl]-49-(2-carboxyethyl)-28-(carboxymethyl)-3,6,9,12,15,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,90,93,96-octacosahydroxy-73-[(1R)-1-hydroxyethyl]-46,61-bis(2-hydroxy-2-iminoethyl)-4,70-bis(hydroxymethyl)-34,76-bis[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-21,87-dioxo-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahecta-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,89,92,95-octacosaen-7-yl]propanoic acid?

The IUPAC name of 3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-aminobutyl)-64-benzyl-22,67,88-tris[(2S)-butan-2-yl]-49-(2-carboxyethyl)-28-(carboxymethyl)-3,6,9,12,15,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,90,93,96-octacosahydroxy-73-[(1R)-1-hydroxyethyl]-46,61-bis(2-hydroxy-2-iminoethyl)-4,70-bis(hydroxymethyl)-34,76-bis[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-21,87-dioxo-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahecta-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,89,92,95-octacosaen-7-yl]propanoic acid (CID 163191902) is 3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-aminobutyl)-64-benzyl-22,67,88-tris[(2S)-butan-2-yl]-49-(2-carboxyethyl)-28-(carboxymethyl)-3,6,9,12,15,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,90,93,96-octacosahydroxy-73-[(1R)-1-hydroxyethyl]-46,61-bis(2-hydroxy-2-iminoethyl)-4,70-bis(hydroxymethyl)-34,76-bis[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-21,87-dioxo-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahecta-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,89,92,95-octacosaen-7-yl]propanoic acid.

What is the SMILES notation for 3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-aminobutyl)-64-benzyl-22,67,88-tris[(2S)-butan-2-yl]-49-(2-carboxyethyl)-28-(carboxymethyl)-3,6,9,12,15,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,90,93,96-octacosahydroxy-73-[(1R)-1-hydroxyethyl]-46,61-bis(2-hydroxy-2-iminoethyl)-4,70-bis(hydroxymethyl)-34,76-bis[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-21,87-dioxo-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahecta-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,89,92,95-octacosaen-7-yl]propanoic acid?

The canonical SMILES for 3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-aminobutyl)-64-benzyl-22,67,88-tris[(2S)-butan-2-yl]-49-(2-carboxyethyl)-28-(carboxymethyl)-3,6,9,12,15,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,90,93,96-octacosahydroxy-73-[(1R)-1-hydroxyethyl]-46,61-bis(2-hydroxy-2-iminoethyl)-4,70-bis(hydroxymethyl)-34,76-bis[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-21,87-dioxo-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahecta-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,89,92,95-octacosaen-7-yl]propanoic acid is [H]/N=C(\O)C[C@H]1/N=C(\O)[C@@H](CCC(=O)O)/N=C(\O)[C@@H]2CSSC[C@H]3/N=C(/O)[C@@H](CO)/N=C(/O)[C@@H](CCC(=O)O)/N=C(/O)C/N=C(\O)[C@@H]4CSSC[C@H](/N=C(/O)[C@H](C/C(O)=N\[H])/N=C(/O)[C@H](Cc5ccccc5)/N=C(/O)[C@H]([C@@H](C)CC)/N=C(/O)[C@H](CO)/N=C(/O)[C@H]([C@H](C)O)/N=C(\O)[C@@H](Cc5ccc(O)cc5)/N=C(\O)[C@H](CSSC[C@@H](/N=C(\O)[C@@H](C(C)C)N=C(O)[C@@H](CCCCN)/N=C\1O)/C(O)=N/[C@H](Cc1ccc(O)cc1)/C(O)=N\[C@H](Cc1cnc[nH]1)/C(O)=N/[C@H](CC(=O)O)/C(O)=N\[C@@H](CCCCN)/C(O)=N\[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@@H]1/C(O)=N\4)/N=C(\O)[C@@H]1CCCN1C(=O)[C@@H]([C@@H](C)CC)/N=C(\O)[C@@H](Cc1c[nH]c4ccccc14)/N=C(\O)[C@H](C(C)C)/N=C/3O)/C(O)=N\[C@@H](CCCCN)/C(O)=N\2.

What is the InChIKey of 3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-aminobutyl)-64-benzyl-22,67,88-tris[(2S)-butan-2-yl]-49-(2-carboxyethyl)-28-(carboxymethyl)-3,6,9,12,15,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,90,93,96-octacosahydroxy-73-[(1R)-1-hydroxyethyl]-46,61-bis(2-hydroxy-2-iminoethyl)-4,70-bis(hydroxymethyl)-34,76-bis[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-21,87-dioxo-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahecta-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,89,92,95-octacosaen-7-yl]propanoic acid?

The InChIKey is MSVJOJFCJSDVQL-PTAXWXICSA-N. The full InChI is InChI=1S/C152H220N38O43S6/c1-12-76(8)120-149(230)173-95(54-80-28-16-15-17-29-80)131(212)171-100(60-113(157)197)134(215)178-106-69-235-234-67-104-124(205)160-64-114(198)162-92(45-47-115(199)200)126(207)175-102(65-191)138(219)179-109-72-239-236-68-105(177-125(206)89(165-140(106)221)32-20-23-49-153)141(222)166-93(46-48-116(201)202)127(208)170-99(59-112(156)196)133(214)163-90(33-21-24-50-154)128(209)183-119(75(6)7)148(229)182-108(143(224)167-94(55-81-37-41-85(194)42-38-81)130(211)169-98(58-84-63-158-73-161-84)132(213)172-101(61-117(203)204)135(216)164-91(34-22-25-51-155)129(210)186-121(77(9)13-2)151(232)189-52-26-35-110(189)145(226)180-104)71-238-237-70-107(142(223)168-96(56-82-39-43-86(195)44-40-82)136(217)188-123(79(11)193)150(231)176-103(66-192)139(220)185-120)181-146(227)111-36-27-53-190(111)152(233)122(78(10)14-3)187-137(218)97(174-147(228)118(74(4)5)184-144(109)225)57-83-62-159-88-31-19-18-30-87(83)88/h15-19,28-31,37-44,62-63,73-79,89-111,118-123,159,191-195H,12-14,20-27,32-36,45-61,64-72,153-155H2,1-11H3,(H2,156,196)(H2,157,197)(H,158,161)(H,160,205)(H,162,198)(H,163,214)(H,164,216)(H,165,221)(H,166,222)(H,167,224)(H,168,223)(H,169,211)(H,170,208)(H,171,212)(H,172,213)(H,173,230)(H,174,228)(H,175,207)(H,176,231)(H,177,206)(H,178,215)(H,179,219)(H,180,226)(H,181,227)(H,182,229)(H,183,209)(H,184,225)(H,185,220)(H,186,210)(H,187,218)(H,188,217)(H,199,200)(H,201,202)(H,203,204)/t76-,77-,78-,79-,89-,90+,91-,92+,93+,94+,95-,96+,97+,98+,99+,100-,101+,102+,103-,104-,105-,106-,107-,108+,109+,110+,111-,118-,119+,120-,121-,122+,123-/m0/s1.

What are the key properties of 3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-aminobutyl)-64-benzyl-22,67,88-tris[(2S)-butan-2-yl]-49-(2-carboxyethyl)-28-(carboxymethyl)-3,6,9,12,15,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,90,93,96-octacosahydroxy-73-[(1R)-1-hydroxyethyl]-46,61-bis(2-hydroxy-2-iminoethyl)-4,70-bis(hydroxymethyl)-34,76-bis[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-21,87-dioxo-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahecta-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,89,92,95-octacosaen-7-yl]propanoic acid?

3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-aminobutyl)-64-benzyl-22,67,88-tris[(2S)-butan-2-yl]-49-(2-carboxyethyl)-28-(carboxymethyl)-3,6,9,12,15,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,90,93,96-octacosahydroxy-73-[(1R)-1-hydroxyethyl]-46,61-bis(2-hydroxy-2-iminoethyl)-4,70-bis(hydroxymethyl)-34,76-bis[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-21,87-dioxo-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahecta-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,89,92,95-octacosaen-7-yl]propanoic acid has a molecular weight of 3460.06 g/mol, XLogP of 15.99, 45 rotatable bonds, 45 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-aminobutyl)-64-benzyl-22,67,88-tris[(2S)-butan-2-yl]-49-(2-carboxyethyl)-28-(carboxymethyl)-3,6,9,12,15,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,90,93,96-octacosahydroxy-73-[(1R)-1-hydroxyethyl]-46,61-bis(2-hydroxy-2-iminoethyl)-4,70-bis(hydroxymethyl)-34,76-bis[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-21,87-dioxo-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahecta-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,89,92,95-octacosaen-7-yl]propanoic acid is sourced from PubChem (CID 163191902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).