(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-39-[[1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]methyl]-18,19,34,37-tetramethyl-3,30-bis(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

C92H134N22O22S2 — CID 131978034

About (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-39-[[1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]methyl]-18,19,34,37-tetramethyl-3,30-bis(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,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-39-[[1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]methyl]-18,19,34,37-tetramethyl-3,30-bis(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 131978034) has the molecular formula C92H134N22O22S2 and a molecular weight of 1964.35 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-39-[[1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]methyl]-18,19,34,37-tetramethyl-3,30-bis(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,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-39-[[1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]methyl]-18,19,34,37-tetramethyl-3,30-bis(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: 131978034
• Molecular Formula: C92H134N22O22S2
• Molecular Weight: 1964.35 g/mol
• Exact Mass: 1962.95
• IUPAC Name: (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-39-[[1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]methyl]-18,19,34,37-tetramethyl-3,30-bis(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](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](CN)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2cn(CC(=O)NS(C)(=O)=O)c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C92H134N22O22S2/c1-12-14-24-71-85(127)101-62(35-50(3)4)82(124)107-69(80(122)98-44-76(96)118)48-137-49-78(120)99-65(37-53-28-30-56(115)31-29-53)88(130)109(8)52(7)79(121)103-67(41-75(95)117)90(132)113-34-20-27-72(113)86(128)106-68(42-94)84(126)104-64(36-51(5)6)91(133)114-46-57(116)40-74(114)87(129)102-63(38-54-43-97-60-23-18-16-21-58(54)60)83(125)100-61(32-33-93)81(123)105-66(89(131)111(10)73(25-15-13-2)92(134)110(71)9)39-55-45-112(47-77(119)108-138(11,135)136)70-26-19-17-22-59(55)70/h16-19,21-23,26,28-31,43,45,50-52,57,61-69,71-74,97,115-116H,12-15,20,24-25,27,32-42,44,46-49,93-94H2,1-11H3,(H2,95,117)(H2,96,118)(H,98,122)(H,99,120)(H,100,125)(H,101,127)(H,102,129)(H,103,121)(H,104,126)(H,105,123)(H,106,128)(H,107,124)(H,108,119)/t52-,57+,61-,62-,63-,64-,65-,66-,67-,68-,69-,71-,72-,73-,74-/m0/s1
• InChIKey: RBNJRZYJCWHAKG-XLGBIUHRSA-N
• XLogP: -3.25
• TPSA: 655.19 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 26
• Rotatable Bonds: 27
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1964.35
LogP ≤ 5	-3.25
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-39-[[1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]methyl]-18,19,34,37-tetramethyl-3,30-bis(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,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-39-[[1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]methyl]-18,19,34,37-tetramethyl-3,30-bis(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 131978034) is (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-39-[[1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]methyl]-18,19,34,37-tetramethyl-3,30-bis(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,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-39-[[1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]methyl]-18,19,34,37-tetramethyl-3,30-bis(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,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-39-[[1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]methyl]-18,19,34,37-tetramethyl-3,30-bis(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](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](CN)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2cn(CC(=O)NS(C)(=O)=O)c3ccccc23)C(=O)N1C.

What is the InChIKey of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-39-[[1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]methyl]-18,19,34,37-tetramethyl-3,30-bis(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 RBNJRZYJCWHAKG-XLGBIUHRSA-N. The full InChI is InChI=1S/C92H134N22O22S2/c1-12-14-24-71-85(127)101-62(35-50(3)4)82(124)107-69(80(122)98-44-76(96)118)48-137-49-78(120)99-65(37-53-28-30-56(115)31-29-53)88(130)109(8)52(7)79(121)103-67(41-75(95)117)90(132)113-34-20-27-72(113)86(128)106-68(42-94)84(126)104-64(36-51(5)6)91(133)114-46-57(116)40-74(114)87(129)102-63(38-54-43-97-60-23-18-16-21-58(54)60)83(125)100-61(32-33-93)81(123)105-66(89(131)111(10)73(25-15-13-2)92(134)110(71)9)39-55-45-112(47-77(119)108-138(11,135)136)70-26-19-17-22-59(55)70/h16-19,21-23,26,28-31,43,45,50-52,57,61-69,71-74,97,115-116H,12-15,20,24-25,27,32-42,44,46-49,93-94H2,1-11H3,(H2,95,117)(H2,96,118)(H,98,122)(H,99,120)(H,100,125)(H,101,127)(H,102,129)(H,103,121)(H,104,126)(H,105,123)(H,106,128)(H,107,124)(H,108,119)/t52-,57+,61-,62-,63-,64-,65-,66-,67-,68-,69-,71-,72-,73-,74-/m0/s1.

What are the key properties of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-39-[[1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]methyl]-18,19,34,37-tetramethyl-3,30-bis(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,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-39-[[1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]methyl]-18,19,34,37-tetramethyl-3,30-bis(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 1964.35 g/mol, XLogP of -3.25, 27 rotatable bonds, 18 hydrogen bond donors, and 26 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,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-39-[[1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]methyl]-18,19,34,37-tetramethyl-3,30-bis(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 131978034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).