(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(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-30-(pyridin-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide

C94H126N22O20S — CID 134213840

About (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(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-30-(pyridin-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide

(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(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-30-(pyridin-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide (PubChem CID 134213840) has the molecular formula C94H126N22O20S and a molecular weight of 1916.24 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(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-30-(pyridin-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(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-30-(pyridin-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide
• PubChem CID: 134213840
• Molecular Formula: C94H126N22O20S
• Molecular Weight: 1916.24 g/mol
• Exact Mass: 1914.92
• IUPAC Name: (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(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-30-(pyridin-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](Cc2ccncc2)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](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)CC2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C94H126N22O20S/c1-9-11-22-74-87(129)105-66(37-55-31-33-97-34-32-55)83(125)111-73(82(124)101-46-79(96)121)49-137-50-80(122)103-70(38-54-25-27-59(118)28-26-54)90(132)112(6)53(5)81(123)104-65(29-30-78(95)120)92(134)115-35-17-24-75(115)88(130)107-68(41-58-45-98-51-102-58)85(127)108-69(36-52(3)4)93(135)116-47-60(119)42-77(116)89(131)106-67(39-56-43-99-63-20-15-13-18-61(56)63)84(126)110-72(48-117)86(128)109-71(40-57-44-100-64-21-16-14-19-62(57)64)91(133)114(8)76(23-12-10-2)94(136)113(74)7/h13-16,18-21,25-28,31-34,43-45,51-53,60,65-77,99-100,117-119H,9-12,17,22-24,29-30,35-42,46-50H2,1-8H3,(H2,95,120)(H2,96,121)(H,98,102)(H,101,124)(H,103,122)(H,104,123)(H,105,129)(H,106,131)(H,107,130)(H,108,127)(H,109,128)(H,110,126)(H,111,125)/t53-,60+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77?/m0/s1
• InChIKey: MVQRDYGCJJYWFT-JOKQBTMZSA-N
• XLogP: -1.16
• TPSA: 612.57 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1916.24
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(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-30-(pyridin-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

The IUPAC name of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(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-30-(pyridin-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide (CID 134213840) is (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(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-30-(pyridin-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide.

What is the SMILES notation for (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(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-30-(pyridin-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

The canonical SMILES for (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(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-30-(pyridin-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](Cc2ccncc2)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](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)CC2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C.

What is the InChIKey of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(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-30-(pyridin-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

The InChIKey is MVQRDYGCJJYWFT-JOKQBTMZSA-N. The full InChI is InChI=1S/C94H126N22O20S/c1-9-11-22-74-87(129)105-66(37-55-31-33-97-34-32-55)83(125)111-73(82(124)101-46-79(96)121)49-137-50-80(122)103-70(38-54-25-27-59(118)28-26-54)90(132)112(6)53(5)81(123)104-65(29-30-78(95)120)92(134)115-35-17-24-75(115)88(130)107-68(41-58-45-98-51-102-58)85(127)108-69(36-52(3)4)93(135)116-47-60(119)42-77(116)89(131)106-67(39-56-43-99-63-20-15-13-18-61(56)63)84(126)110-72(48-117)86(128)109-71(40-57-44-100-64-21-16-14-19-62(57)64)91(133)114(8)76(23-12-10-2)94(136)113(74)7/h13-16,18-21,25-28,31-34,43-45,51-53,60,65-77,99-100,117-119H,9-12,17,22-24,29-30,35-42,46-50H2,1-8H3,(H2,95,120)(H2,96,121)(H,98,102)(H,101,124)(H,103,122)(H,104,123)(H,105,129)(H,106,131)(H,107,130)(H,108,127)(H,109,128)(H,110,126)(H,111,125)/t53-,60+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77?/m0/s1.

What are the key properties of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(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-30-(pyridin-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(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-30-(pyridin-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide has a molecular weight of 1916.24 g/mol, XLogP of -1.16, 25 rotatable bonds, 18 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(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-30-(pyridin-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide is sourced from PubChem (CID 134213840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).