(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,6,15-tris(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30,42-bis(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-1,4,7,13,16,19,22,28,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide

C87H120N18O21S2 — CID 130415749

About (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,6,15-tris(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30,42-bis(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-1,4,7,13,16,19,22,28,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide

(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,6,15-tris(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30,42-bis(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-1,4,7,13,16,19,22,28,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide (PubChem CID 130415749) has the molecular formula C87H120N18O21S2 and a molecular weight of 1818.16 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,6,15-tris(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30,42-bis(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-1,4,7,13,16,19,22,28,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,6,15-tris(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30,42-bis(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-1,4,7,13,16,19,22,28,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide
• PubChem CID: 130415749
• Molecular Formula: C87H120N18O21S2
• Molecular Weight: 1818.16 g/mol
• Exact Mass: 1816.83
• IUPAC Name: (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,6,15-tris(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30,42-bis(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-1,4,7,13,16,19,22,28,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)C[C@@H](CO)C(=O)NC(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](CC(N)=O)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](CO)C(=O)N[C@@H](Cc2csc3ccccc23)C(=O)N1C
• InChI: InChI=1S/C87H120N18O21S2/c1-9-11-22-65-69(109)37-51(42-106)76(115)100-64(77(116)92-41-73(90)112)45-127-46-74(113)93-60(34-49-27-29-53(108)30-28-49)83(122)101(6)48(5)75(114)96-62(39-72(89)111)86(125)105-32-18-25-67(105)82(121)95-58(38-71(88)110)79(118)97-59(33-47(3)4)85(124)104-31-17-24-66(104)81(120)94-57(35-50-40-91-56-21-15-13-19-54(50)56)78(117)99-63(43-107)80(119)98-61(36-52-44-128-70-26-16-14-20-55(52)70)84(123)103(8)68(23-12-10-2)87(126)102(65)7/h13-16,19-21,26-30,40,44,47-48,51,57-68,91,106-108H,9-12,17-18,22-25,31-39,41-43,45-46H2,1-8H3,(H2,88,110)(H2,89,111)(H2,90,112)(H,92,116)(H,93,113)(H,94,120)(H,95,121)(H,96,114)(H,97,118)(H,98,119)(H,99,117)(H,100,115)/t48-,51-,57-,58-,59-,60-,61-,62-,63-,64?,65-,66-,67-,68-/m0/s1
• InChIKey: XENWJUJCMBKCCF-KYWPIEAWSA-N
• XLogP: -1.44
• TPSA: 586.27 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1818.16
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,6,15-tris(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30,42-bis(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-1,4,7,13,16,19,22,28,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

The IUPAC name of (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,6,15-tris(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30,42-bis(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-1,4,7,13,16,19,22,28,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide (CID 130415749) is (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,6,15-tris(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30,42-bis(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-1,4,7,13,16,19,22,28,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide.

What is the SMILES notation for (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,6,15-tris(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30,42-bis(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-1,4,7,13,16,19,22,28,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

The canonical SMILES for (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,6,15-tris(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30,42-bis(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-1,4,7,13,16,19,22,28,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)C[C@@H](CO)C(=O)NC(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](CC(N)=O)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](CO)C(=O)N[C@@H](Cc2csc3ccccc23)C(=O)N1C.

What is the InChIKey of (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,6,15-tris(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30,42-bis(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-1,4,7,13,16,19,22,28,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

The InChIKey is XENWJUJCMBKCCF-KYWPIEAWSA-N. The full InChI is InChI=1S/C87H120N18O21S2/c1-9-11-22-65-69(109)37-51(42-106)76(115)100-64(77(116)92-41-73(90)112)45-127-46-74(113)93-60(34-49-27-29-53(108)30-28-49)83(122)101(6)48(5)75(114)96-62(39-72(89)111)86(125)105-32-18-25-67(105)82(121)95-58(38-71(88)110)79(118)97-59(33-47(3)4)85(124)104-31-17-24-66(104)81(120)94-57(35-50-40-91-56-21-15-13-19-54(50)56)78(117)99-63(43-107)80(119)98-61(36-52-44-128-70-26-16-14-20-55(52)70)84(123)103(8)68(23-12-10-2)87(126)102(65)7/h13-16,19-21,26-30,40,44,47-48,51,57-68,91,106-108H,9-12,17-18,22-25,31-39,41-43,45-46H2,1-8H3,(H2,88,110)(H2,89,111)(H2,90,112)(H,92,116)(H,93,113)(H,94,120)(H,95,121)(H,96,114)(H,97,118)(H,98,119)(H,99,117)(H,100,115)/t48-,51-,57-,58-,59-,60-,61-,62-,63-,64?,65-,66-,67-,68-/m0/s1.

What are the key properties of (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,6,15-tris(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30,42-bis(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-1,4,7,13,16,19,22,28,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,6,15-tris(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30,42-bis(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-1,4,7,13,16,19,22,28,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide has a molecular weight of 1818.16 g/mol, XLogP of -1.44, 23 rotatable bonds, 16 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,6,15-tris(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30,42-bis(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-1,4,7,13,16,19,22,28,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide is sourced from PubChem (CID 130415749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).