(3S,6S,9S,15S,18S,21S,27S,33S,36S,39S,42S,45S,48S)-N,6,15,42-tetrakis(2-amino-2-oxoethyl)-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-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-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide

C90H128N22O20 — CID 121277132

About (3S,6S,9S,15S,18S,21S,27S,33S,36S,39S,42S,45S,48S)-N,6,15,42-tetrakis(2-amino-2-oxoethyl)-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-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-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide

(3S,6S,9S,15S,18S,21S,27S,33S,36S,39S,42S,45S,48S)-N,6,15,42-tetrakis(2-amino-2-oxoethyl)-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-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-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide (PubChem CID 121277132) has the molecular formula C90H128N22O20 and a molecular weight of 1838.15 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,21S,27S,33S,36S,39S,42S,45S,48S)-N,6,15,42-tetrakis(2-amino-2-oxoethyl)-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-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-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,15S,18S,21S,27S,33S,36S,39S,42S,45S,48S)-N,6,15,42-tetrakis(2-amino-2-oxoethyl)-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-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-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide
• PubChem CID: 121277132
• Molecular Formula: C90H128N22O20
• Molecular Weight: 1838.15 g/mol
• Exact Mass: 1836.97
• IUPAC Name: (3S,6S,9S,15S,18S,21S,27S,33S,36S,39S,42S,45S,48S)-N,6,15,42-tetrakis(2-amino-2-oxoethyl)-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-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-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)NC(CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CNCC(=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](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C90H128N22O20/c1-11-13-25-68-83(125)101-59(35-48(3)4)79(121)107-67(78(120)98-46-75(94)117)45-95-47-76(118)99-64(37-51-29-31-54(113)32-30-51)86(128)108(8)50(7)77(119)104-66(42-74(93)116)89(131)112-34-20-28-70(112)85(127)103-62(41-73(92)115)82(124)105-63(36-49(5)6)88(130)111-33-19-27-69(111)84(126)102-60(38-52-43-96-57-23-17-15-21-55(52)57)80(122)100-61(40-72(91)114)81(123)106-65(39-53-44-97-58-24-18-16-22-56(53)58)87(129)110(10)71(26-14-12-2)90(132)109(68)9/h15-18,21-24,29-32,43-44,48-50,59-71,95-97,113H,11-14,19-20,25-28,33-42,45-47H2,1-10H3,(H2,91,114)(H2,92,115)(H2,93,116)(H2,94,117)(H,98,120)(H,99,118)(H,100,122)(H,101,125)(H,102,126)(H,103,127)(H,104,119)(H,105,124)(H,106,123)(H,107,121)/t50-,59?,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1
• InChIKey: ZCRWTTUGPXQTHB-LCTGZSBPSA-N
• XLogP: -2.47
• TPSA: 628.75 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1838.15
LogP ≤ 5	-2.47
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15S,18S,21S,27S,33S,36S,39S,42S,45S,48S)-N,6,15,42-tetrakis(2-amino-2-oxoethyl)-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-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-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

The IUPAC name of (3S,6S,9S,15S,18S,21S,27S,33S,36S,39S,42S,45S,48S)-N,6,15,42-tetrakis(2-amino-2-oxoethyl)-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-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-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide (CID 121277132) is (3S,6S,9S,15S,18S,21S,27S,33S,36S,39S,42S,45S,48S)-N,6,15,42-tetrakis(2-amino-2-oxoethyl)-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-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-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide.

What is the SMILES notation for (3S,6S,9S,15S,18S,21S,27S,33S,36S,39S,42S,45S,48S)-N,6,15,42-tetrakis(2-amino-2-oxoethyl)-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-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-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

The canonical SMILES for (3S,6S,9S,15S,18S,21S,27S,33S,36S,39S,42S,45S,48S)-N,6,15,42-tetrakis(2-amino-2-oxoethyl)-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-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-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)NC(CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CNCC(=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](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C.

What is the InChIKey of (3S,6S,9S,15S,18S,21S,27S,33S,36S,39S,42S,45S,48S)-N,6,15,42-tetrakis(2-amino-2-oxoethyl)-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-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-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

The InChIKey is ZCRWTTUGPXQTHB-LCTGZSBPSA-N. The full InChI is InChI=1S/C90H128N22O20/c1-11-13-25-68-83(125)101-59(35-48(3)4)79(121)107-67(78(120)98-46-75(94)117)45-95-47-76(118)99-64(37-51-29-31-54(113)32-30-51)86(128)108(8)50(7)77(119)104-66(42-74(93)116)89(131)112-34-20-28-70(112)85(127)103-62(41-73(92)115)82(124)105-63(36-49(5)6)88(130)111-33-19-27-69(111)84(126)102-60(38-52-43-96-57-23-17-15-21-55(52)57)80(122)100-61(40-72(91)114)81(123)106-65(39-53-44-97-58-24-18-16-22-56(53)58)87(129)110(10)71(26-14-12-2)90(132)109(68)9/h15-18,21-24,29-32,43-44,48-50,59-71,95-97,113H,11-14,19-20,25-28,33-42,45-47H2,1-10H3,(H2,91,114)(H2,92,115)(H2,93,116)(H2,94,117)(H,98,120)(H,99,118)(H,100,122)(H,101,125)(H,102,126)(H,103,127)(H,104,119)(H,105,124)(H,106,123)(H,107,121)/t50-,59?,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1.

What are the key properties of (3S,6S,9S,15S,18S,21S,27S,33S,36S,39S,42S,45S,48S)-N,6,15,42-tetrakis(2-amino-2-oxoethyl)-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-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-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

(3S,6S,9S,15S,18S,21S,27S,33S,36S,39S,42S,45S,48S)-N,6,15,42-tetrakis(2-amino-2-oxoethyl)-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-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-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide has a molecular weight of 1838.15 g/mol, XLogP of -2.47, 25 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15S,18S,21S,27S,33S,36S,39S,42S,45S,48S)-N,6,15,42-tetrakis(2-amino-2-oxoethyl)-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-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-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide is sourced from PubChem (CID 121277132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).