[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-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-6-(3H-pyrrol-5-ylmethyl)-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate

C97H118N14O19S — CID 147645365

IUPAC[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-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-6-(3H-pyrrol-5-ylmethyl)-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate
SMILESCCCC[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](CC2=CCC=N2)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
InChIInChI=1S/C97H118N14O19S/c1-9-10-32-81-96(128)107(4)54-71(115)49-67(56-130-59-112)85(117)52-73(60(2)3)93(125)110(7)82(47-62-25-16-12-17-26-62)92(124)105-78(46-65-35-39-70(114)40-36-65)94(126)108(5)55-87(119)101-76(50-66-53-100-74-31-21-20-30-72(66)74)90(122)103-75(44-64-33-37-69(113)38-34-64)89(121)104-77(51-68-29-22-43-99-68)91(123)106-80(84(116)41-42-86(98)118)57-131-58-88(120)102-79(45-61-23-14-11-15-24-61)95(127)111(8)83(97(129)109(81)6)48-63-27-18-13-19-28-63/h11-21,23-31,33-40,43,53,59-60,67,73,75-83,100,113-114H,9-10,22,32,41-42,44-52,54-58H2,1-8H3,(H2,98,118)(H,101,119)(H,102,120)(H,103,122)(H,104,121)(H,105,124)(H,106,123)/t67-,73-,75-,76-,77-,78-,79-,80-,81-,82-,83-/m0/s1
InChIKeyGILHLXQNIJQRHB-IIGSSQKOSA-N
MW1816.16 g/mol
LogP5.14
Rot. Bonds25

About [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-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-6-(3H-pyrrol-5-ylmethyl)-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)-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-6-(3H-pyrrol-5-ylmethyl)-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate (PubChem CID 147645365) has the molecular formula C97H118N14O19S and a molecular weight of 1816.16 g/mol. Its IUPAC name is [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-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-6-(3H-pyrrol-5-ylmethyl)-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)-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-6-(3H-pyrrol-5-ylmethyl)-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate
PubChem CID147645365
Molecular FormulaC97H118N14O19S
Molecular Weight1816.16 g/mol
Exact Mass1814.84
IUPAC Name[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-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-6-(3H-pyrrol-5-ylmethyl)-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate
SMILESCCCC[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](CC2=CCC=N2)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
InChIInChI=1S/C97H118N14O19S/c1-9-10-32-81-96(128)107(4)54-71(115)49-67(56-130-59-112)85(117)52-73(60(2)3)93(125)110(7)82(47-62-25-16-12-17-26-62)92(124)105-78(46-65-35-39-70(114)40-36-65)94(126)108(5)55-87(119)101-76(50-66-53-100-74-31-21-20-30-72(66)74)90(122)103-75(44-64-33-37-69(113)38-34-64)89(121)104-77(51-68-29-22-43-99-68)91(123)106-80(84(116)41-42-86(98)118)57-131-58-88(120)102-79(45-61-23-14-11-15-24-61)95(127)111(8)83(97(129)109(81)6)48-63-27-18-13-19-28-63/h11-21,23-31,33-40,43,53,59-60,67,73,75-83,100,113-114H,9-10,22,32,41-42,44-52,54-58H2,1-8H3,(H2,98,118)(H,101,119)(H,102,120)(H,103,122)(H,104,121)(H,105,124)(H,106,123)/t67-,73-,75-,76-,77-,78-,79-,80-,81-,82-,83-/m0/s1
InChIKeyGILHLXQNIJQRHB-IIGSSQKOSA-N
XLogP5.14
TPSA465.36 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001816.16
LogP ≤ 55.14
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-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-6-(3H-pyrrol-5-ylmethyl)-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-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-6-(3H-pyrrol-5-ylmethyl)-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)-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-6-(3H-pyrrol-5-ylmethyl)-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate (CID 147645365) is [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-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-6-(3H-pyrrol-5-ylmethyl)-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)-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-6-(3H-pyrrol-5-ylmethyl)-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)-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-6-(3H-pyrrol-5-ylmethyl)-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](CC2=CCC=N2)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)-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-6-(3H-pyrrol-5-ylmethyl)-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate?
The InChIKey is GILHLXQNIJQRHB-IIGSSQKOSA-N. The full InChI is InChI=1S/C97H118N14O19S/c1-9-10-32-81-96(128)107(4)54-71(115)49-67(56-130-59-112)85(117)52-73(60(2)3)93(125)110(7)82(47-62-25-16-12-17-26-62)92(124)105-78(46-65-35-39-70(114)40-36-65)94(126)108(5)55-87(119)101-76(50-66-53-100-74-31-21-20-30-72(66)74)90(122)103-75(44-64-33-37-69(113)38-34-64)89(121)104-77(51-68-29-22-43-99-68)91(123)106-80(84(116)41-42-86(98)118)57-131-58-88(120)102-79(45-61-23-14-11-15-24-61)95(127)111(8)83(97(129)109(81)6)48-63-27-18-13-19-28-63/h11-21,23-31,33-40,43,53,59-60,67,73,75-83,100,113-114H,9-10,22,32,41-42,44-52,54-58H2,1-8H3,(H2,98,118)(H,101,119)(H,102,120)(H,103,122)(H,104,121)(H,105,124)(H,106,123)/t67-,73-,75-,76-,77-,78-,79-,80-,81-,82-,83-/m0/s1.
What are the key properties of [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-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-6-(3H-pyrrol-5-ylmethyl)-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)-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-6-(3H-pyrrol-5-ylmethyl)-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate has a molecular weight of 1816.16 g/mol, XLogP of 5.14, 25 rotatable bonds, 10 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)-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-6-(3H-pyrrol-5-ylmethyl)-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate is sourced from PubChem (CID 147645365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).