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

C87H125N21O19S — CID 134420689

About (3S,6S,9S,15S,18S,21S,27R,33S,36S,39S,42S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,30,34,37-hexamethyl-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,15S,18S,21S,27R,33S,36S,39S,42S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,30,34,37-hexamethyl-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 134420689) has the molecular formula C87H125N21O19S and a molecular weight of 1801.15 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,21S,27R,33S,36S,39S,42S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,30,34,37-hexamethyl-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,15S,18S,21S,27R,33S,36S,39S,42S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,30,34,37-hexamethyl-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: 134420689
• Molecular Formula: C87H125N21O19S
• Molecular Weight: 1801.15 g/mol
• Exact Mass: 1799.92
• IUPAC Name: (3S,6S,9S,15S,18S,21S,27R,33S,36S,39S,42S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,30,34,37-hexamethyl-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)NC(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)NC(Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C87H125N21O19S/c1-11-13-24-66-80(121)103-87(6,7)86(127)102-65(74(115)94-43-71(91)112)45-128-46-72(113)95-61(35-49-27-29-52(109)30-28-49)81(122)104(8)48(5)73(114)98-63(39-70(90)111)83(124)107-33-19-26-67(107)78(119)101-64(40-89)77(118)99-60(34-47(3)4)84(125)108-44-53(110)38-69(108)79(120)97-59(36-50-41-92-56-22-17-15-20-54(50)56)76(117)96-58(31-32-88)75(116)100-62(37-51-42-93-57-23-18-16-21-55(51)57)82(123)106(10)68(25-14-12-2)85(126)105(66)9/h15-18,20-23,27-30,41-42,47-48,53,58-69,92-93,109-110H,11-14,19,24-26,31-40,43-46,88-89H2,1-10H3,(H2,90,111)(H2,91,112)(H,94,115)(H,95,113)(H,96,117)(H,97,120)(H,98,114)(H,99,118)(H,100,116)(H,101,119)(H,102,127)(H,103,121)/t48-,53+,58-,59?,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1
• InChIKey: QOXHIYAVZPHPPS-CBWDTEEPSA-N
• XLogP: -2.43
• TPSA: 602.81 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1801.15
LogP ≤ 5	-2.43
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15S,18S,21S,27R,33S,36S,39S,42S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,30,34,37-hexamethyl-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,15S,18S,21S,27R,33S,36S,39S,42S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,30,34,37-hexamethyl-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 134420689) is (3S,6S,9S,15S,18S,21S,27R,33S,36S,39S,42S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,30,34,37-hexamethyl-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,15S,18S,21S,27R,33S,36S,39S,42S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,30,34,37-hexamethyl-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,15S,18S,21S,27R,33S,36S,39S,42S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,30,34,37-hexamethyl-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)NC(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)NC(Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C.

What is the InChIKey of (3S,6S,9S,15S,18S,21S,27R,33S,36S,39S,42S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,30,34,37-hexamethyl-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 QOXHIYAVZPHPPS-CBWDTEEPSA-N. The full InChI is InChI=1S/C87H125N21O19S/c1-11-13-24-66-80(121)103-87(6,7)86(127)102-65(74(115)94-43-71(91)112)45-128-46-72(113)95-61(35-49-27-29-52(109)30-28-49)81(122)104(8)48(5)73(114)98-63(39-70(90)111)83(124)107-33-19-26-67(107)78(119)101-64(40-89)77(118)99-60(34-47(3)4)84(125)108-44-53(110)38-69(108)79(120)97-59(36-50-41-92-56-22-17-15-20-54(50)56)76(117)96-58(31-32-88)75(116)100-62(37-51-42-93-57-23-18-16-21-55(51)57)82(123)106(10)68(25-14-12-2)85(126)105(66)9/h15-18,20-23,27-30,41-42,47-48,53,58-69,92-93,109-110H,11-14,19,24-26,31-40,43-46,88-89H2,1-10H3,(H2,90,111)(H2,91,112)(H,94,115)(H,95,113)(H,96,117)(H,97,120)(H,98,114)(H,99,118)(H,100,116)(H,101,119)(H,102,127)(H,103,121)/t48-,53+,58-,59?,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1.

What are the key properties of (3S,6S,9S,15S,18S,21S,27R,33S,36S,39S,42S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,30,34,37-hexamethyl-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,15S,18S,21S,27R,33S,36S,39S,42S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,30,34,37-hexamethyl-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 1801.15 g/mol, XLogP of -2.43, 22 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15S,18S,21S,27R,33S,36S,39S,42S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,30,34,37-hexamethyl-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 134420689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).