(6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,6,15-tris(2-amino-2-oxoethyl)-33,36-dibutyl-42-(hydroxymethyl)-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-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

C89H126N20O20S — CID 130420266

About (6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,6,15-tris(2-amino-2-oxoethyl)-33,36-dibutyl-42-(hydroxymethyl)-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-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

(6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,6,15-tris(2-amino-2-oxoethyl)-33,36-dibutyl-42-(hydroxymethyl)-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-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 130420266) has the molecular formula C89H126N20O20S and a molecular weight of 1828.17 g/mol. Its IUPAC name is (6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,6,15-tris(2-amino-2-oxoethyl)-33,36-dibutyl-42-(hydroxymethyl)-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-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: (6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,6,15-tris(2-amino-2-oxoethyl)-33,36-dibutyl-42-(hydroxymethyl)-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-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: 130420266
• Molecular Formula: C89H126N20O20S
• Molecular Weight: 1828.17 g/mol
• Exact Mass: 1826.92
• IUPAC Name: (6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,6,15-tris(2-amino-2-oxoethyl)-33,36-dibutyl-42-(hydroxymethyl)-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-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)NC(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](CC(N)=O)C(=O)NC(CC(C)C)C(=O)N2CCC[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/C89H126N20O20S/c1-11-13-25-68-82(122)97-59(35-48(3)4)78(118)104-67(77(117)95-44-74(92)114)46-130-47-75(115)96-63(37-51-29-31-54(111)32-30-51)85(125)105(8)50(7)76(116)100-65(41-73(91)113)88(128)109-34-20-28-70(109)84(124)99-61(40-72(90)112)80(120)101-62(36-49(5)6)87(127)108-33-19-27-69(108)83(123)98-60(38-52-42-93-57-23-17-15-21-55(52)57)79(119)103-66(45-110)81(121)102-64(39-53-43-94-58-24-18-16-22-56(53)58)86(126)107(10)71(26-14-12-2)89(129)106(68)9/h15-18,21-24,29-32,42-43,48-50,59-71,93-94,110-111H,11-14,19-20,25-28,33-41,44-47H2,1-10H3,(H2,90,112)(H2,91,113)(H2,92,114)(H,95,117)(H,96,115)(H,97,122)(H,98,123)(H,99,124)(H,100,116)(H,101,120)(H,102,121)(H,103,119)(H,104,118)/t50-,59-,60-,61-,62?,63-,64-,65-,66-,67?,68-,69-,70-,71-/m0/s1
• InChIKey: YIFQWUKDHWJVSR-FBGYDMTFSA-N
• XLogP: -1.21
• TPSA: 593.86 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1828.17
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,6,15-tris(2-amino-2-oxoethyl)-33,36-dibutyl-42-(hydroxymethyl)-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-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 (6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,6,15-tris(2-amino-2-oxoethyl)-33,36-dibutyl-42-(hydroxymethyl)-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-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 130420266) is (6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,6,15-tris(2-amino-2-oxoethyl)-33,36-dibutyl-42-(hydroxymethyl)-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-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 (6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,6,15-tris(2-amino-2-oxoethyl)-33,36-dibutyl-42-(hydroxymethyl)-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-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 (6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,6,15-tris(2-amino-2-oxoethyl)-33,36-dibutyl-42-(hydroxymethyl)-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-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)NC(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](CC(N)=O)C(=O)NC(CC(C)C)C(=O)N2CCC[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 (6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,6,15-tris(2-amino-2-oxoethyl)-33,36-dibutyl-42-(hydroxymethyl)-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-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 YIFQWUKDHWJVSR-FBGYDMTFSA-N. The full InChI is InChI=1S/C89H126N20O20S/c1-11-13-25-68-82(122)97-59(35-48(3)4)78(118)104-67(77(117)95-44-74(92)114)46-130-47-75(115)96-63(37-51-29-31-54(111)32-30-51)85(125)105(8)50(7)76(116)100-65(41-73(91)113)88(128)109-34-20-28-70(109)84(124)99-61(40-72(90)112)80(120)101-62(36-49(5)6)87(127)108-33-19-27-69(108)83(123)98-60(38-52-42-93-57-23-17-15-21-55(52)57)79(119)103-66(45-110)81(121)102-64(39-53-43-94-58-24-18-16-22-56(53)58)86(126)107(10)71(26-14-12-2)89(129)106(68)9/h15-18,21-24,29-32,42-43,48-50,59-71,93-94,110-111H,11-14,19-20,25-28,33-41,44-47H2,1-10H3,(H2,90,112)(H2,91,113)(H2,92,114)(H,95,117)(H,96,115)(H,97,122)(H,98,123)(H,99,124)(H,100,116)(H,101,120)(H,102,121)(H,103,119)(H,104,118)/t50-,59-,60-,61-,62?,63-,64-,65-,66-,67?,68-,69-,70-,71-/m0/s1.

What are the key properties of (6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,6,15-tris(2-amino-2-oxoethyl)-33,36-dibutyl-42-(hydroxymethyl)-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-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?

(6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,6,15-tris(2-amino-2-oxoethyl)-33,36-dibutyl-42-(hydroxymethyl)-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-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 1828.17 g/mol, XLogP of -1.21, 24 rotatable bonds, 17 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S)-N,6,15-tris(2-amino-2-oxoethyl)-33,36-dibutyl-42-(hydroxymethyl)-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-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 130420266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).