3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid;2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-30-(aminomethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid

C182H245N43O48S2 — CID 160737677

About 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid;2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-30-(aminomethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid;2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-30-(aminomethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid (PubChem CID 160737677) has the molecular formula C182H245N43O48S2 and a molecular weight of 3867.35 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid;2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-30-(aminomethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid;2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-30-(aminomethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid
• PubChem CID: 160737677
• Molecular Formula: C182H245N43O48S2
• Molecular Weight: 3867.35 g/mol
• Exact Mass: 3864.75
• IUPAC Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid;2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-30-(aminomethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=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](Cc2c[nH]cn2)C(=O)N[C@@H](CCC(=O)O)C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCN)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](CN)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](Cc2c[nH]cn2)C(=O)N[C@@H](CCC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C92H123N21O25S.C90H122N22O23S/c1-7-9-19-69-86(132)104-63(39-78(122)123)85(131)107-67(82(128)98-42-75(95)118)46-139-47-76(119)100-64(32-50-23-25-55(114)26-24-50)88(134)108(4)49(3)80(126)105-66(38-74(94)117)91(137)112-31-15-22-70(112)87(133)103-62(36-54-41-96-48-99-54)84(130)102-61(27-28-77(120)121)90(136)113-44-56(115)37-72(113)73(116)35-51(33-52-40-97-59-18-13-11-16-57(52)59)81(127)101-60(29-30-93)83(129)106-65(89(135)110(6)71(20-10-8-2)92(138)109(69)5)34-53-43-111(45-79(124)125)68-21-14-12-17-58(53)68;1-7-9-19-68-84(129)104-64(37-91)82(127)106-66(80(125)97-40-75(94)119)45-136-46-76(120)99-61(30-49-23-25-54(114)26-24-49)86(131)107(4)48(3)78(123)102-63(36-74(93)118)89(134)111-29-15-22-69(111)85(130)101-60(34-53-39-95-47-98-53)81(126)100-59(27-28-73(92)117)88(133)112-42-55(115)35-71(112)72(116)33-50(31-51-38-96-58-18-13-11-16-56(51)58)79(124)105-65(44-113)83(128)103-62(87(132)109(6)70(20-10-8-2)90(135)108(68)5)32-52-41-110(43-77(121)122)67-21-14-12-17-57(52)67/h11-14,16-18,21,23-26,40-41,43,48-49,51,56,60-67,69-72,97,114-115H,7-10,15,19-20,22,27-39,42,44-47,93H2,1-6H3,(H2,94,117)(H2,95,118)(H,96,99)(H,98,128)(H,100,119)(H,101,127)(H,102,130)(H,103,133)(H,104,132)(H,105,126)(H,106,129)(H,107,131)(H,120,121)(H,122,123)(H,124,125);11-14,16-18,21,23-26,38-39,41,47-48,50,55,59-66,68-71,96,113-115H,7-10,15,19-20,22,27-37,40,42-46,91H2,1-6H3,(H2,92,117)(H2,93,118)(H2,94,119)(H,95,98)(H,97,125)(H,99,120)(H,100,126)(H,101,130)(H,102,123)(H,103,128)(H,104,129)(H,105,124)(H,106,127)(H,121,122)/t49-,51+,56+,60-,61-,62-,63-,64-,65-,66-,67-,69-,70-,71-,72-;48-,50+,55+,59-,60-,61-,62-,63-,64-,65-,66-,68-,69-,70-,71-/m00/s1
• InChIKey: RVEBFYJPVXQGSO-NWYFXUMLSA-N
• XLogP: -7.26
• TPSA: 1377.68 Ų
• H-Bond Donors: 38
• H-Bond Acceptors: 52
• Rotatable Bonds: 54
• Heavy Atoms: 275
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3867.35
LogP ≤ 5	-7.26
H-Bond Donors ≤ 5	38
H-Bond Acceptors ≤ 10	52

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid;2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-30-(aminomethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid?

The IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid;2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-30-(aminomethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid (CID 160737677) is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid;2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-30-(aminomethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid.

What is the SMILES notation for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid;2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-30-(aminomethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid?

The canonical SMILES for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid;2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-30-(aminomethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=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](Cc2c[nH]cn2)C(=O)N[C@@H](CCC(=O)O)C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCN)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](CN)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](Cc2c[nH]cn2)C(=O)N[C@@H](CCC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)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,45R,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid;2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-30-(aminomethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid?

The InChIKey is RVEBFYJPVXQGSO-NWYFXUMLSA-N. The full InChI is InChI=1S/C92H123N21O25S.C90H122N22O23S/c1-7-9-19-69-86(132)104-63(39-78(122)123)85(131)107-67(82(128)98-42-75(95)118)46-139-47-76(119)100-64(32-50-23-25-55(114)26-24-50)88(134)108(4)49(3)80(126)105-66(38-74(94)117)91(137)112-31-15-22-70(112)87(133)103-62(36-54-41-96-48-99-54)84(130)102-61(27-28-77(120)121)90(136)113-44-56(115)37-72(113)73(116)35-51(33-52-40-97-59-18-13-11-16-57(52)59)81(127)101-60(29-30-93)83(129)106-65(89(135)110(6)71(20-10-8-2)92(138)109(69)5)34-53-43-111(45-79(124)125)68-21-14-12-17-58(53)68;1-7-9-19-68-84(129)104-64(37-91)82(127)106-66(80(125)97-40-75(94)119)45-136-46-76(120)99-61(30-49-23-25-54(114)26-24-49)86(131)107(4)48(3)78(123)102-63(36-74(93)118)89(134)111-29-15-22-69(111)85(130)101-60(34-53-39-95-47-98-53)81(126)100-59(27-28-73(92)117)88(133)112-42-55(115)35-71(112)72(116)33-50(31-51-38-96-58-18-13-11-16-56(51)58)79(124)105-65(44-113)83(128)103-62(87(132)109(6)70(20-10-8-2)90(135)108(68)5)32-52-41-110(43-77(121)122)67-21-14-12-17-57(52)67/h11-14,16-18,21,23-26,40-41,43,48-49,51,56,60-67,69-72,97,114-115H,7-10,15,19-20,22,27-39,42,44-47,93H2,1-6H3,(H2,94,117)(H2,95,118)(H,96,99)(H,98,128)(H,100,119)(H,101,127)(H,102,130)(H,103,133)(H,104,132)(H,105,126)(H,106,129)(H,107,131)(H,120,121)(H,122,123)(H,124,125);11-14,16-18,21,23-26,38-39,41,47-48,50,55,59-66,68-71,96,113-115H,7-10,15,19-20,22,27-37,40,42-46,91H2,1-6H3,(H2,92,117)(H2,93,118)(H2,94,119)(H,95,98)(H,97,125)(H,99,120)(H,100,126)(H,101,130)(H,102,123)(H,103,128)(H,104,129)(H,105,124)(H,106,127)(H,121,122)/t49-,51+,56+,60-,61-,62-,63-,64-,65-,66-,67-,69-,70-,71-,72-;48-,50+,55+,59-,60-,61-,62-,63-,64-,65-,66-,68-,69-,70-,71-/m00/s1.

What are the key properties of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid;2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-30-(aminomethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid?

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid;2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-30-(aminomethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid has a molecular weight of 3867.35 g/mol, XLogP of -7.26, 54 rotatable bonds, 38 hydrogen bond donors, and 52 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,45R,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid;2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-30-(aminomethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 160737677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).