[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-6-(2-aminoethyl)-3-(4-amino-4-oxobutanoyl)-21,36,39-tribenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate

C94H118N14O19S — CID 147410729

About [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-6-(2-aminoethyl)-3-(4-amino-4-oxobutanoyl)-21,36,39-tribenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate

[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-6-(2-aminoethyl)-3-(4-amino-4-oxobutanoyl)-21,36,39-tribenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate (PubChem CID 147410729) has the molecular formula C94H118N14O19S and a molecular weight of 1780.12 g/mol. Its IUPAC name is [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-6-(2-aminoethyl)-3-(4-amino-4-oxobutanoyl)-21,36,39-tribenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate.

Molecular Properties

• Compound Name: [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-6-(2-aminoethyl)-3-(4-amino-4-oxobutanoyl)-21,36,39-tribenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate
• PubChem CID: 147410729
• Molecular Formula: C94H118N14O19S
• Molecular Weight: 1780.12 g/mol
• Exact Mass: 1778.84
• IUPAC Name: [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-6-(2-aminoethyl)-3-(4-amino-4-oxobutanoyl)-21,36,39-tribenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate
• SMILES: CCCC[C@H]1C(=O)N(C)CC(=O)C[C@@H](COC=O)C(=O)C[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)CCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C94H118N14O19S/c1-9-10-30-78-93(125)104(4)52-68(112)48-65(54-127-57-109)82(114)50-70(58(2)3)90(122)107(7)79(46-60-24-16-12-17-25-60)89(121)102-75(45-63-33-37-67(111)38-34-63)91(123)105(5)53-84(116)98-74(49-64-51-97-71-29-21-20-28-69(64)71)88(120)101-73(43-62-31-35-66(110)36-32-62)87(119)100-72(41-42-95)86(118)103-77(81(113)39-40-83(96)115)55-128-56-85(117)99-76(44-59-22-14-11-15-23-59)92(124)108(8)80(94(126)106(78)6)47-61-26-18-13-19-27-61/h11-29,31-38,51,57-58,65,70,72-80,97,110-111H,9-10,30,39-50,52-56,95H2,1-8H3,(H2,96,115)(H,98,116)(H,99,117)(H,100,119)(H,101,120)(H,102,121)(H,103,118)/t65-,70-,72-,73-,74-,75-,76-,77-,78-,79-,80-/m0/s1
• InChIKey: DQOAQYSIQNBCJU-BZKRKNFESA-N
• XLogP: 3.74
• TPSA: 479.02 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1780.12
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-6-(2-aminoethyl)-3-(4-amino-4-oxobutanoyl)-21,36,39-tribenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate?

The IUPAC name of [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-6-(2-aminoethyl)-3-(4-amino-4-oxobutanoyl)-21,36,39-tribenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate (CID 147410729) is [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-6-(2-aminoethyl)-3-(4-amino-4-oxobutanoyl)-21,36,39-tribenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate.

What is the SMILES notation for [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-6-(2-aminoethyl)-3-(4-amino-4-oxobutanoyl)-21,36,39-tribenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate?

The canonical SMILES for [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-6-(2-aminoethyl)-3-(4-amino-4-oxobutanoyl)-21,36,39-tribenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate is CCCC[C@H]1C(=O)N(C)CC(=O)C[C@@H](COC=O)C(=O)C[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)CCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C.

What is the InChIKey of [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-6-(2-aminoethyl)-3-(4-amino-4-oxobutanoyl)-21,36,39-tribenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate?

The InChIKey is DQOAQYSIQNBCJU-BZKRKNFESA-N. The full InChI is InChI=1S/C94H118N14O19S/c1-9-10-30-78-93(125)104(4)52-68(112)48-65(54-127-57-109)82(114)50-70(58(2)3)90(122)107(7)79(46-60-24-16-12-17-25-60)89(121)102-75(45-63-33-37-67(111)38-34-63)91(123)105(5)53-84(116)98-74(49-64-51-97-71-29-21-20-28-69(64)71)88(120)101-73(43-62-31-35-66(110)36-32-62)87(119)100-72(41-42-95)86(118)103-77(81(113)39-40-83(96)115)55-128-56-85(117)99-76(44-59-22-14-11-15-23-59)92(124)108(8)80(94(126)106(78)6)47-61-26-18-13-19-27-61/h11-29,31-38,51,57-58,65,70,72-80,97,110-111H,9-10,30,39-50,52-56,95H2,1-8H3,(H2,96,115)(H,98,116)(H,99,117)(H,100,119)(H,101,120)(H,102,121)(H,103,118)/t65-,70-,72-,73-,74-,75-,76-,77-,78-,79-,80-/m0/s1.

What are the key properties of [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-6-(2-aminoethyl)-3-(4-amino-4-oxobutanoyl)-21,36,39-tribenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate?

[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-6-(2-aminoethyl)-3-(4-amino-4-oxobutanoyl)-21,36,39-tribenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate has a molecular weight of 1780.12 g/mol, XLogP of 3.74, 25 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-6-(2-aminoethyl)-3-(4-amino-4-oxobutanoyl)-21,36,39-tribenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate is sourced from PubChem (CID 147410729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).