(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-30-ethyl-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-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

C88H120N22O21S — CID 121386565

About (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-30-ethyl-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-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)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-30-ethyl-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-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 121386565) has the molecular formula C88H120N22O21S and a molecular weight of 1854.13 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-30-ethyl-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-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)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-30-ethyl-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-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: 121386565
• Molecular Formula: C88H120N22O21S
• Molecular Weight: 1854.13 g/mol
• Exact Mass: 1852.87
• IUPAC Name: (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-30-ethyl-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-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(=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)N[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/C88H120N22O21S/c1-8-11-22-67-81(124)98-56(10-3)77(120)105-66(76(119)95-41-73(91)116)44-132-45-74(117)97-62(32-48-25-27-52(112)28-26-48)84(127)106(5)47(4)75(118)102-64(37-72(90)115)87(130)109-31-17-24-68(109)82(125)101-61(35-51-40-92-46-96-51)79(122)99-59(29-30-71(89)114)86(129)110-42-53(113)36-70(110)83(126)100-60(33-49-38-93-57-20-15-13-18-54(49)57)78(121)104-65(43-111)80(123)103-63(34-50-39-94-58-21-16-14-19-55(50)58)85(128)108(7)69(23-12-9-2)88(131)107(67)6/h13-16,18-21,25-28,38-40,46-47,53,56,59-70,93-94,111-113H,8-12,17,22-24,29-37,41-45H2,1-7H3,(H2,89,114)(H2,90,115)(H2,91,116)(H,92,96)(H,95,119)(H,97,117)(H,98,124)(H,99,122)(H,100,126)(H,101,125)(H,102,118)(H,103,123)(H,104,121)(H,105,120)/t47-,53+,56-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1
• InChIKey: SGYNUSJNJQSUKA-NSWUWEHISA-N
• XLogP: -3.56
• TPSA: 642.77 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1854.13
LogP ≤ 5	-3.56
H-Bond Donors ≤ 5	19
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,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-30-ethyl-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-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)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-30-ethyl-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-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 121386565) is (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-30-ethyl-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-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)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-30-ethyl-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-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)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-30-ethyl-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-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(=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)N[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,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-30-ethyl-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-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 SGYNUSJNJQSUKA-NSWUWEHISA-N. The full InChI is InChI=1S/C88H120N22O21S/c1-8-11-22-67-81(124)98-56(10-3)77(120)105-66(76(119)95-41-73(91)116)44-132-45-74(117)97-62(32-48-25-27-52(112)28-26-48)84(127)106(5)47(4)75(118)102-64(37-72(90)115)87(130)109-31-17-24-68(109)82(125)101-61(35-51-40-92-46-96-51)79(122)99-59(29-30-71(89)114)86(129)110-42-53(113)36-70(110)83(126)100-60(33-49-38-93-57-20-15-13-18-54(49)57)78(121)104-65(43-111)80(123)103-63(34-50-39-94-58-21-16-14-19-55(50)58)85(128)108(7)69(23-12-9-2)88(131)107(67)6/h13-16,18-21,25-28,38-40,46-47,53,56,59-70,93-94,111-113H,8-12,17,22-24,29-37,41-45H2,1-7H3,(H2,89,114)(H2,90,115)(H2,91,116)(H,92,96)(H,95,119)(H,97,117)(H,98,124)(H,99,122)(H,100,126)(H,101,125)(H,102,118)(H,103,123)(H,104,121)(H,105,120)/t47-,53+,56-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1.

What are the key properties of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-30-ethyl-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-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)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-30-ethyl-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-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 1854.13 g/mol, XLogP of -3.56, 24 rotatable bonds, 19 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,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-30-ethyl-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-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 121386565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).