(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide

C91H125N21O21S — CID 147164109

About (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide

(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide (PubChem CID 147164109) has the molecular formula C91H125N21O21S and a molecular weight of 1881.19 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide
• PubChem CID: 147164109
• Molecular Formula: C91H125N21O21S
• Molecular Weight: 1881.19 g/mol
• Exact Mass: 1879.91
• IUPAC Name: (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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-tridecazatricyclo[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](Cc2c[nH]cn2)C(=O)N[C@@H](CCC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C91H125N21O21S/c1-9-11-22-70-85(127)102-63(32-49(3)4)82(124)107-69(81(123)98-43-77(94)119)46-134-47-78(120)100-65(33-51-25-27-56(114)28-26-51)87(129)108(6)50(5)79(121)104-67(39-76(93)118)90(132)111-31-17-24-71(111)86(128)103-64(37-55-42-95-48-99-55)83(125)101-62(29-30-75(92)117)89(131)112-44-57(115)38-73(112)74(116)36-52(34-53-40-96-60-20-15-13-18-58(53)60)80(122)106-68(45-113)84(126)105-66(35-54-41-97-61-21-16-14-19-59(54)61)88(130)110(8)72(23-12-10-2)91(133)109(70)7/h13-16,18-21,25-28,40-42,48-50,52,57,62-73,96-97,113-115H,9-12,17,22-24,29-39,43-47H2,1-8H3,(H2,92,117)(H2,93,118)(H2,94,119)(H,95,99)(H,98,123)(H,100,120)(H,101,125)(H,102,127)(H,103,128)(H,104,121)(H,105,126)(H,106,122)(H,107,124)/t50-,52+,57+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1
• InChIKey: BWKMNBZFTPVAOZ-NCGVIBJTSA-N
• XLogP: -1.84
• TPSA: 630.74 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1881.19
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

The IUPAC name of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide (CID 147164109) is (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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-tridecazatricyclo[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,45R,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

The canonical SMILES for (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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-tridecazatricyclo[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](Cc2c[nH]cn2)C(=O)N[C@@H](CCC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=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,42S,45R,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

The InChIKey is BWKMNBZFTPVAOZ-NCGVIBJTSA-N. The full InChI is InChI=1S/C91H125N21O21S/c1-9-11-22-70-85(127)102-63(32-49(3)4)82(124)107-69(81(123)98-43-77(94)119)46-134-47-78(120)100-65(33-51-25-27-56(114)28-26-51)87(129)108(6)50(5)79(121)104-67(39-76(93)118)90(132)111-31-17-24-71(111)86(128)103-64(37-55-42-95-48-99-55)83(125)101-62(29-30-75(92)117)89(131)112-44-57(115)38-73(112)74(116)36-52(34-53-40-96-60-20-15-13-18-58(53)60)80(122)106-68(45-113)84(126)105-66(35-54-41-97-61-21-16-14-19-59(54)61)88(130)110(8)72(23-12-10-2)91(133)109(70)7/h13-16,18-21,25-28,40-42,48-50,52,57,62-73,96-97,113-115H,9-12,17,22-24,29-39,43-47H2,1-8H3,(H2,92,117)(H2,93,118)(H2,94,119)(H,95,99)(H,98,123)(H,100,120)(H,101,125)(H,102,127)(H,103,128)(H,104,121)(H,105,126)(H,106,122)(H,107,124)/t50-,52+,57+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1.

What are the key properties of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide has a molecular weight of 1881.19 g/mol, XLogP of -1.84, 25 rotatable bonds, 18 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide is sourced from PubChem (CID 147164109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).