(6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-42-ethyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide

C89H122N20O19S — CID 159798700

About (6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-42-ethyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide

(6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-42-ethyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide (PubChem CID 159798700) has the molecular formula C89H122N20O19S and a molecular weight of 1808.14 g/mol. Its IUPAC name is (6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-42-ethyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide.

Molecular Properties

• Compound Name: (6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-42-ethyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide
• PubChem CID: 159798700
• Molecular Formula: C89H122N20O19S
• Molecular Weight: 1808.14 g/mol
• Exact Mass: 1806.89
• IUPAC Name: (6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-42-ethyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)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)NCC(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C89H122N20O19S/c1-10-13-24-69-84(123)100-63(32-49(4)5)83(122)104-68(81(120)95-43-75(91)114)46-129-47-76(115)98-65(33-51-27-29-56(110)30-28-51)86(125)105(7)50(6)78(117)102-67(39-74(90)113)88(127)108-31-19-26-70(108)85(124)101-64(37-55-42-92-48-97-55)80(119)96-44-77(116)109-45-57(111)38-72(109)73(112)36-52(34-53-40-93-61-22-17-15-20-58(53)61)79(118)99-60(12-3)82(121)103-66(35-54-41-94-62-23-18-16-21-59(54)62)87(126)107(9)71(25-14-11-2)89(128)106(69)8/h15-18,20-23,27-30,40-42,48-50,52,57,60,63-72,93-94,110-111H,10-14,19,24-26,31-39,43-47H2,1-9H3,(H2,90,113)(H2,91,114)(H,92,97)(H,95,120)(H,96,119)(H,98,115)(H,99,118)(H,100,123)(H,101,124)(H,102,117)(H,103,121)(H,104,122)/t50-,52+,57+,60-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1
• InChIKey: NJMSIAHYQRZOQJ-SIWQZBEKSA-N
• XLogP: -0.05
• TPSA: 567.42 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1808.14
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-42-ethyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

The IUPAC name of (6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-42-ethyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide (CID 159798700) is (6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-42-ethyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide.

What is the SMILES notation for (6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-42-ethyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

The canonical SMILES for (6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-42-ethyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)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)NCC(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C.

What is the InChIKey of (6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-42-ethyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

The InChIKey is NJMSIAHYQRZOQJ-SIWQZBEKSA-N. The full InChI is InChI=1S/C89H122N20O19S/c1-10-13-24-69-84(123)100-63(32-49(4)5)83(122)104-68(81(120)95-43-75(91)114)46-129-47-76(115)98-65(33-51-27-29-56(110)30-28-51)86(125)105(7)50(6)78(117)102-67(39-74(90)113)88(127)108-31-19-26-70(108)85(124)101-64(37-55-42-92-48-97-55)80(119)96-44-77(116)109-45-57(111)38-72(109)73(112)36-52(34-53-40-93-61-22-17-15-20-58(53)61)79(118)99-60(12-3)82(121)103-66(35-54-41-94-62-23-18-16-21-59(54)62)87(126)107(9)71(25-14-11-2)89(128)106(69)8/h15-18,20-23,27-30,40-42,48-50,52,57,60,63-72,93-94,110-111H,10-14,19,24-26,31-39,43-47H2,1-9H3,(H2,90,113)(H2,91,114)(H,92,97)(H,95,120)(H,96,119)(H,98,115)(H,99,118)(H,100,123)(H,101,124)(H,102,117)(H,103,121)(H,104,122)/t50-,52+,57+,60-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1.

What are the key properties of (6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-42-ethyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

(6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-42-ethyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide has a molecular weight of 1808.14 g/mol, XLogP of -0.05, 22 rotatable bonds, 16 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-42-ethyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide is sourced from PubChem (CID 159798700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).