(3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-N-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-21,42-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-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]henpentacontane-27-carboxamide

C92H121N19O18S2 — CID 146496549

About (3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-N-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-21,42-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-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]henpentacontane-27-carboxamide

(3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-N-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-21,42-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-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]henpentacontane-27-carboxamide (PubChem CID 146496549) has the molecular formula C92H121N19O18S2 and a molecular weight of 1845.23 g/mol. Its IUPAC name is (3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-N-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-21,42-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-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]henpentacontane-27-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-N-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-21,42-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-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]henpentacontane-27-carboxamide
• PubChem CID: 146496549
• Molecular Formula: C92H121N19O18S2
• Molecular Weight: 1845.23 g/mol
• Exact Mass: 1843.86
• IUPAC Name: (3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-N-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-21,42-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-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]henpentacontane-27-carboxamide
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](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)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2csc3ccccc23)C(=O)N1C
• InChI: InChI=1S/C92H121N19O18S2/c1-10-12-23-72-86(123)99-53(5)80(117)106-71(82(119)96-46-77(93)114)49-130-50-78(115)100-69(40-56-30-34-61(113)35-31-56)89(126)107(7)54(6)81(118)97-47-79(116)110-36-18-25-73(110)87(124)103-67(43-59-45-94-51-98-59)85(122)104-68(38-52(3)4)91(128)111-37-19-26-74(111)88(125)102-66(41-57-44-95-64-22-16-14-20-62(57)64)84(121)101-65(39-55-28-32-60(112)33-29-55)83(120)105-70(42-58-48-131-76-27-17-15-21-63(58)76)90(127)109(9)75(24-13-11-2)92(129)108(72)8/h14-17,20-22,27-35,44-45,48,51-54,65-75,95,112-113H,10-13,18-19,23-26,36-43,46-47,49-50H2,1-9H3,(H2,93,114)(H,94,98)(H,96,119)(H,97,118)(H,99,123)(H,100,115)(H,101,121)(H,102,125)(H,103,124)(H,104,122)(H,105,120)(H,106,117)/t53-,54-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1
• InChIKey: QLAORVFZDTXXBQ-QTVFGOJTSA-N
• XLogP: 2.30
• TPSA: 520.57 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1845.23
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-N-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-21,42-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-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]henpentacontane-27-carboxamide?

The IUPAC name of (3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-N-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-21,42-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-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]henpentacontane-27-carboxamide (CID 146496549) is (3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-N-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-21,42-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-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]henpentacontane-27-carboxamide.

What is the SMILES notation for (3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-N-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-21,42-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-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]henpentacontane-27-carboxamide?

The canonical SMILES for (3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-N-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-21,42-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-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]henpentacontane-27-carboxamide is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](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)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2csc3ccccc23)C(=O)N1C.

What is the InChIKey of (3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-N-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-21,42-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-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]henpentacontane-27-carboxamide?

The InChIKey is QLAORVFZDTXXBQ-QTVFGOJTSA-N. The full InChI is InChI=1S/C92H121N19O18S2/c1-10-12-23-72-86(123)99-53(5)80(117)106-71(82(119)96-46-77(93)114)49-130-50-78(115)100-69(40-56-30-34-61(113)35-31-56)89(126)107(7)54(6)81(118)97-47-79(116)110-36-18-25-73(110)87(124)103-67(43-59-45-94-51-98-59)85(122)104-68(38-52(3)4)91(128)111-37-19-26-74(111)88(125)102-66(41-57-44-95-64-22-16-14-20-62(57)64)84(121)101-65(39-55-28-32-60(112)33-29-55)83(120)105-70(42-58-48-131-76-27-17-15-21-63(58)76)90(127)109(9)75(24-13-11-2)92(129)108(72)8/h14-17,20-22,27-35,44-45,48,51-54,65-75,95,112-113H,10-13,18-19,23-26,36-43,46-47,49-50H2,1-9H3,(H2,93,114)(H,94,98)(H,96,119)(H,97,118)(H,99,123)(H,100,115)(H,101,121)(H,102,125)(H,103,124)(H,104,122)(H,105,120)(H,106,117)/t53-,54-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1.

What are the key properties of (3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-N-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-21,42-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-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]henpentacontane-27-carboxamide?

(3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-N-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-21,42-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-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]henpentacontane-27-carboxamide has a molecular weight of 1845.23 g/mol, XLogP of 2.30, 21 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-N-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-21,42-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-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]henpentacontane-27-carboxamide is sourced from PubChem (CID 146496549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).