3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-6-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid;3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid

C179H250N40O48S2 — CID 157106114

About 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-6-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid;3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-6-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid;3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid (PubChem CID 157106114) has the molecular formula C179H250N40O48S2 and a molecular weight of 3794.33 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-6-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid;3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-6-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid;3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid
• PubChem CID: 157106114
• Molecular Formula: C179H250N40O48S2
• Molecular Weight: 3794.33 g/mol
• Exact Mass: 3791.78
• IUPAC Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-6-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid;3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C.CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C90H126N20O24S.C89H124N20O24S/c1-9-11-21-68-83(127)98-58(29-30-75(117)118)79(123)104-66(78(122)95-41-73(93)115)46-135-47-74(116)96-62(35-50-25-27-53(112)28-26-50)86(130)105(6)49(5)77(121)100-64(39-72(92)114)88(132)109-33-17-24-69(109)84(128)103-65(45-111)82(126)101-61(34-48(3)4)89(133)110-43-54(113)38-71(110)85(129)99-60(36-51-40-94-57-20-15-13-18-55(51)57)81(125)97-59(31-32-91)80(124)102-63(87(131)107(8)70(22-12-10-2)90(134)106(68)7)37-52-42-108(44-76(119)120)67-23-16-14-19-56(52)67;1-9-11-21-67-82(126)96-57(29-30-74(116)117)78(122)103-65(77(121)94-40-72(92)114)45-134-46-73(115)95-60(33-49-25-27-52(111)28-26-49)85(129)104(6)48(5)76(120)98-62(37-71(91)113)87(131)108-31-17-24-68(108)83(127)101-63(38-90)80(124)99-59(32-47(3)4)88(132)109-42-53(112)36-70(109)84(128)97-58(34-50-39-93-56-20-15-13-18-54(50)56)79(123)102-64(44-110)81(125)100-61(86(130)106(8)69(22-12-10-2)89(133)105(67)7)35-51-41-107(43-75(118)119)66-23-16-14-19-55(51)66/h13-16,18-20,23,25-28,40,42,48-49,54,58-66,68-71,94,111-113H,9-12,17,21-22,24,29-39,41,43-47,91H2,1-8H3,(H2,92,114)(H2,93,115)(H,95,122)(H,96,116)(H,97,125)(H,98,127)(H,99,129)(H,100,121)(H,101,126)(H,102,124)(H,103,128)(H,104,123)(H,117,118)(H,119,120);13-16,18-20,23,25-28,39,41,47-48,53,57-65,67-70,93,110-112H,9-12,17,21-22,24,29-38,40,42-46,90H2,1-8H3,(H2,91,113)(H2,92,114)(H,94,121)(H,95,115)(H,96,126)(H,97,128)(H,98,120)(H,99,124)(H,100,125)(H,101,127)(H,102,123)(H,103,122)(H,116,117)(H,118,119)/t49-,54+,58-,59-,60-,61-,62-,63-,64-,65-,66-,68-,69-,70-,71-;48-,53+,57-,58-,59-,60-,61-,62-,63-,64-,65-,67-,68-,69-,70-/m00/s1
• InChIKey: AGHXMFVVIRLTRB-NKCDPXNKSA-N
• XLogP: -7.16
• TPSA: 1321.52 Ų
• H-Bond Donors: 38
• H-Bond Acceptors: 50
• Rotatable Bonds: 53
• Heavy Atoms: 269
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3794.33
LogP ≤ 5	-7.16
H-Bond Donors ≤ 5	38
H-Bond Acceptors ≤ 10	50

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-6-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid;3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-6-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid;3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid (CID 157106114) is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-6-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid;3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-6-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid;3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-6-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid;3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C.CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C.

What is the InChIKey of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-6-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid;3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid?

The InChIKey is AGHXMFVVIRLTRB-NKCDPXNKSA-N. The full InChI is InChI=1S/C90H126N20O24S.C89H124N20O24S/c1-9-11-21-68-83(127)98-58(29-30-75(117)118)79(123)104-66(78(122)95-41-73(93)115)46-135-47-74(116)96-62(35-50-25-27-53(112)28-26-50)86(130)105(6)49(5)77(121)100-64(39-72(92)114)88(132)109-33-17-24-69(109)84(128)103-65(45-111)82(126)101-61(34-48(3)4)89(133)110-43-54(113)38-71(110)85(129)99-60(36-51-40-94-57-20-15-13-18-55(51)57)81(125)97-59(31-32-91)80(124)102-63(87(131)107(8)70(22-12-10-2)90(134)106(68)7)37-52-42-108(44-76(119)120)67-23-16-14-19-56(52)67;1-9-11-21-67-82(126)96-57(29-30-74(116)117)78(122)103-65(77(121)94-40-72(92)114)45-134-46-73(115)95-60(33-49-25-27-52(111)28-26-49)85(129)104(6)48(5)76(120)98-62(37-71(91)113)87(131)108-31-17-24-68(108)83(127)101-63(38-90)80(124)99-59(32-47(3)4)88(132)109-42-53(112)36-70(109)84(128)97-58(34-50-39-93-56-20-15-13-18-54(50)56)79(123)102-64(44-110)81(125)100-61(86(130)106(8)69(22-12-10-2)89(133)105(67)7)35-51-41-107(43-75(118)119)66-23-16-14-19-55(51)66/h13-16,18-20,23,25-28,40,42,48-49,54,58-66,68-71,94,111-113H,9-12,17,21-22,24,29-39,41,43-47,91H2,1-8H3,(H2,92,114)(H2,93,115)(H,95,122)(H,96,116)(H,97,125)(H,98,127)(H,99,129)(H,100,121)(H,101,126)(H,102,124)(H,103,128)(H,104,123)(H,117,118)(H,119,120);13-16,18-20,23,25-28,39,41,47-48,53,57-65,67-70,93,110-112H,9-12,17,21-22,24,29-38,40,42-46,90H2,1-8H3,(H2,91,113)(H2,92,114)(H,94,121)(H,95,115)(H,96,126)(H,97,128)(H,98,120)(H,99,124)(H,100,125)(H,101,127)(H,102,123)(H,103,122)(H,116,117)(H,118,119)/t49-,54+,58-,59-,60-,61-,62-,63-,64-,65-,66-,68-,69-,70-,71-;48-,53+,57-,58-,59-,60-,61-,62-,63-,64-,65-,67-,68-,69-,70-/m00/s1.

What are the key properties of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-6-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid;3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid?

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-6-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid;3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid has a molecular weight of 3794.33 g/mol, XLogP of -7.16, 53 rotatable bonds, 38 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-6-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid;3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid is sourced from PubChem (CID 157106114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).