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

C92H133N21O19S — CID 122549465

About (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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 122549465) has the molecular formula C92H133N21O19S and a molecular weight of 1869.27 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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: 122549465
• Molecular Formula: C92H133N21O19S
• Molecular Weight: 1869.27 g/mol
• Exact Mass: 1867.98
• IUPAC Name: (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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(=O)N2CCN(C)CC2)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)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C92H133N21O19S/c1-12-14-25-72-85(125)101-64(37-52(3)4)83(123)106-71(82(122)98-48-79(119)111-35-33-107(8)34-36-111)50-133-51-78(118)100-67(39-55-28-30-58(114)31-29-55)88(128)108(9)54(7)80(120)103-69(43-76(94)116)90(130)112-32-20-27-73(112)86(126)105-70(44-93)84(124)104-66(38-53(5)6)91(131)113-49-59(115)42-75(113)87(127)102-65(40-56-45-95-62-23-18-16-21-60(56)62)81(121)97-47-77(117)99-68(41-57-46-96-63-24-19-17-22-61(57)63)89(129)110(11)74(26-15-13-2)92(132)109(72)10/h16-19,21-24,28-31,45-46,52-54,59,64-75,95-96,114-115H,12-15,20,25-27,32-44,47-51,93H2,1-11H3,(H2,94,116)(H,97,121)(H,98,122)(H,99,117)(H,100,118)(H,101,125)(H,102,127)(H,103,120)(H,104,124)(H,105,126)(H,106,123)/t54-,59+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1
• InChIKey: YZICTBXVUHBYRI-GXUCGFOWSA-N
• XLogP: -1.23
• TPSA: 557.25 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1869.27
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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 122549465) is (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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(=O)N2CCN(C)CC2)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)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C.

What is the InChIKey of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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 YZICTBXVUHBYRI-GXUCGFOWSA-N. The full InChI is InChI=1S/C92H133N21O19S/c1-12-14-25-72-85(125)101-64(37-52(3)4)83(123)106-71(82(122)98-48-79(119)111-35-33-107(8)34-36-111)50-133-51-78(118)100-67(39-55-28-30-58(114)31-29-55)88(128)108(9)54(7)80(120)103-69(43-76(94)116)90(130)112-32-20-27-73(112)86(126)105-70(44-93)84(124)104-66(38-53(5)6)91(131)113-49-59(115)42-75(113)87(127)102-65(40-56-45-95-62-23-18-16-21-60(56)62)81(121)97-47-77(117)99-68(41-57-46-96-63-24-19-17-22-61(57)63)89(129)110(11)74(26-15-13-2)92(132)109(72)10/h16-19,21-24,28-31,45-46,52-54,59,64-75,95-96,114-115H,12-15,20,25-27,32-44,47-51,93H2,1-11H3,(H2,94,116)(H,97,121)(H,98,122)(H,99,117)(H,100,118)(H,101,125)(H,102,127)(H,103,120)(H,104,124)(H,105,126)(H,106,123)/t54-,59+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1.

What are the key properties of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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 1869.27 g/mol, XLogP of -1.23, 22 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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 122549465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).