(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,75,87-tris(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,51,54,69-tetrakis(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid

C169H274N56O48S7 — CID 122187309

About (1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,75,87-tris(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,51,54,69-tetrakis(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid

(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,75,87-tris(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,51,54,69-tetrakis(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid (PubChem CID 122187309) has the molecular formula C169H274N56O48S7 and a molecular weight of 4082.86 g/mol. Its IUPAC name is (1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,75,87-tris(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,51,54,69-tetrakis(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,75,87-tris(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,51,54,69-tetrakis(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid
• PubChem CID: 122187309
• Molecular Formula: C169H274N56O48S7
• Molecular Weight: 4082.86 g/mol
• Exact Mass: 4079.88
• IUPAC Name: (1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,75,87-tris(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,51,54,69-tetrakis(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid
• SMILES: [H]/N=C(/N)NCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCN/C(N)=N/[H])CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC3=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCN/C(N)=N\[H])NC1=O
• InChI: InChI=1S/C169H274N56O48S7/c1-13-83(5)125-158(266)208-110(68-124(237)238)148(256)223-130(89(11)233)162(270)221-126(84(6)14-2)163(271)225-61-32-45-121(225)157(265)202-98(40-23-26-55-172)138(246)210-112(72-227)149(257)197-101(43-30-59-189-168(181)182)139(247)214-119-79-278-277-77-117-154(262)199-99(41-28-57-187-166(177)178)134(242)195-102(44-31-60-190-169(183)184)142(250)222-129(88(10)232)161(269)217-115(133(241)191-70-123(236)219-127(86(8)230)160(268)218-120(164(272)273)80-280-279-78-118(155(263)220-125)216-152(260)111(71-226)209-132(240)95(173)37-27-56-186-165(175)176)75-275-276-76-116(213-140(248)103(50-51-122(174)235)200-144(252)106(64-90-33-17-15-18-34-90)203-131(239)85(7)193-159(267)128(87(9)231)224-156(119)264)153(261)198-97(39-22-25-54-171)136(244)207-109(67-93-69-185-81-192-93)147(255)212-113(73-228)150(258)201-104(52-62-274-12)141(249)194-96(38-21-24-53-170)135(243)205-108(66-92-46-48-94(234)49-47-92)145(253)196-100(42-29-58-188-167(179)180)137(245)204-105(63-82(3)4)143(251)211-114(74-229)151(259)206-107(146(254)215-117)65-91-35-19-16-20-36-91/h15-20,33-36,46-49,69,81-89,95-121,125-130,226-234H,13-14,21-32,37-45,50-68,70-80,170-173H2,1-12H3,(H2,174,235)(H,185,192)(H,191,241)(H,193,267)(H,194,249)(H,195,242)(H,196,253)(H,197,257)(H,198,261)(H,199,262)(H,200,252)(H,201,258)(H,202,265)(H,203,239)(H,204,245)(H,205,243)(H,206,259)(H,207,244)(H,208,266)(H,209,240)(H,210,246)(H,211,251)(H,212,255)(H,213,248)(H,214,247)(H,215,254)(H,216,260)(H,217,269)(H,218,268)(H,219,236)(H,220,263)(H,221,270)(H,222,250)(H,223,256)(H,224,264)(H,237,238)(H,272,273)(H4,175,176,186)(H4,177,178,187)(H4,179,180,188)(H4,181,182,189)(H4,183,184,190)/t83-,84-,85-,86+,87+,88+,89+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,125-,126-,127-,128-,129-,130-/m0/s1
• InChIKey: MCVPVAVCCDIYKZ-CHLCHINWSA-N
• XLogP: -20.55
• TPSA: 1722.63 Ų
• H-Bond Donors: 65
• H-Bond Acceptors: 63
• Rotatable Bonds: 67
• Heavy Atoms: 280
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4082.86
LogP ≤ 5	-20.55
H-Bond Donors ≤ 5	65
H-Bond Acceptors ≤ 10	63

Frequently Asked Questions

What is the IUPAC name of (1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,75,87-tris(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,51,54,69-tetrakis(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid?

The IUPAC name of (1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,75,87-tris(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,51,54,69-tetrakis(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid (CID 122187309) is (1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,75,87-tris(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,51,54,69-tetrakis(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid.

What is the SMILES notation for (1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,75,87-tris(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,51,54,69-tetrakis(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid?

The canonical SMILES for (1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,75,87-tris(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,51,54,69-tetrakis(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid is [H]/N=C(/N)NCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCN/C(N)=N/[H])CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC3=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCN/C(N)=N\[H])NC1=O.

What is the InChIKey of (1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,75,87-tris(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,51,54,69-tetrakis(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid?

The InChIKey is MCVPVAVCCDIYKZ-CHLCHINWSA-N. The full InChI is InChI=1S/C169H274N56O48S7/c1-13-83(5)125-158(266)208-110(68-124(237)238)148(256)223-130(89(11)233)162(270)221-126(84(6)14-2)163(271)225-61-32-45-121(225)157(265)202-98(40-23-26-55-172)138(246)210-112(72-227)149(257)197-101(43-30-59-189-168(181)182)139(247)214-119-79-278-277-77-117-154(262)199-99(41-28-57-187-166(177)178)134(242)195-102(44-31-60-190-169(183)184)142(250)222-129(88(10)232)161(269)217-115(133(241)191-70-123(236)219-127(86(8)230)160(268)218-120(164(272)273)80-280-279-78-118(155(263)220-125)216-152(260)111(71-226)209-132(240)95(173)37-27-56-186-165(175)176)75-275-276-76-116(213-140(248)103(50-51-122(174)235)200-144(252)106(64-90-33-17-15-18-34-90)203-131(239)85(7)193-159(267)128(87(9)231)224-156(119)264)153(261)198-97(39-22-25-54-171)136(244)207-109(67-93-69-185-81-192-93)147(255)212-113(73-228)150(258)201-104(52-62-274-12)141(249)194-96(38-21-24-53-170)135(243)205-108(66-92-46-48-94(234)49-47-92)145(253)196-100(42-29-58-188-167(179)180)137(245)204-105(63-82(3)4)143(251)211-114(74-229)151(259)206-107(146(254)215-117)65-91-35-19-16-20-36-91/h15-20,33-36,46-49,69,81-89,95-121,125-130,226-234H,13-14,21-32,37-45,50-68,70-80,170-173H2,1-12H3,(H2,174,235)(H,185,192)(H,191,241)(H,193,267)(H,194,249)(H,195,242)(H,196,253)(H,197,257)(H,198,261)(H,199,262)(H,200,252)(H,201,258)(H,202,265)(H,203,239)(H,204,245)(H,205,243)(H,206,259)(H,207,244)(H,208,266)(H,209,240)(H,210,246)(H,211,251)(H,212,255)(H,213,248)(H,214,247)(H,215,254)(H,216,260)(H,217,269)(H,218,268)(H,219,236)(H,220,263)(H,221,270)(H,222,250)(H,223,256)(H,224,264)(H,237,238)(H,272,273)(H4,175,176,186)(H4,177,178,187)(H4,179,180,188)(H4,181,182,189)(H4,183,184,190)/t83-,84-,85-,86+,87+,88+,89+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,125-,126-,127-,128-,129-,130-/m0/s1.

What are the key properties of (1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,75,87-tris(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,51,54,69-tetrakis(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid?

(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,75,87-tris(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,51,54,69-tetrakis(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid has a molecular weight of 4082.86 g/mol, XLogP of -20.55, 67 rotatable bonds, 65 hydrogen bond donors, and 63 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,75,87-tris(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,51,54,69-tetrakis(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid is sourced from PubChem (CID 122187309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).