[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-39-(1H-indol-4-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-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

C98H122N14O19S — CID 147817240

IUPAC[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-39-(1H-indol-4-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-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
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](CC(C)C)C(=O)N[C@H](C(=O)CCC(N)=O)CSCC(=O)N[C@@H](Cc2cccc3[nH]ccc23)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
InChIInChI=1S/C98H122N14O19S/c1-11-12-30-82-97(129)108(6)53-70(116)48-67(55-131-58-113)86(118)51-73(60(4)5)94(126)111(9)83(46-61-22-15-13-16-23-61)93(125)106-79(45-64-33-37-69(115)38-34-64)95(127)109(7)54-88(120)102-78(50-66-52-101-75-28-20-19-27-71(66)75)92(124)105-77(44-63-31-35-68(114)36-32-63)91(123)104-76(43-59(2)3)90(122)107-81(85(117)39-40-87(99)119)56-132-57-89(121)103-80(49-65-26-21-29-74-72(65)41-42-100-74)96(128)112(10)84(98(130)110(82)8)47-62-24-17-14-18-25-62/h13-29,31-38,41-42,52,58-60,67,73,76-84,100-101,114-115H,11-12,30,39-40,43-51,53-57H2,1-10H3,(H2,99,119)(H,102,120)(H,103,121)(H,104,123)(H,105,124)(H,106,125)(H,107,122)/t67-,73-,76-,77-,78-,79-,80-,81-,82-,83-,84-/m0/s1
InChIKeyHONWKIPCKQITLO-HXICDFIPSA-N
MW1832.20 g/mol
LogP5.92
Rot. Bonds25

About [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-39-(1H-indol-4-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-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)-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-39-(1H-indol-4-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-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 147817240) has the molecular formula C98H122N14O19S and a molecular weight of 1832.20 g/mol. Its IUPAC name is [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-39-(1H-indol-4-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-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)-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-39-(1H-indol-4-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-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 CID147817240
Molecular FormulaC98H122N14O19S
Molecular Weight1832.20 g/mol
Exact Mass1830.87
IUPAC Name[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-39-(1H-indol-4-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-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
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](CC(C)C)C(=O)N[C@H](C(=O)CCC(N)=O)CSCC(=O)N[C@@H](Cc2cccc3[nH]ccc23)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
InChIInChI=1S/C98H122N14O19S/c1-11-12-30-82-97(129)108(6)53-70(116)48-67(55-131-58-113)86(118)51-73(60(4)5)94(126)111(9)83(46-61-22-15-13-16-23-61)93(125)106-79(45-64-33-37-69(115)38-34-64)95(127)109(7)54-88(120)102-78(50-66-52-101-75-28-20-19-27-71(66)75)92(124)105-77(44-63-31-35-68(114)36-32-63)91(123)104-76(43-59(2)3)90(122)107-81(85(117)39-40-87(99)119)56-132-57-89(121)103-80(49-65-26-21-29-74-72(65)41-42-100-74)96(128)112(10)84(98(130)110(82)8)47-62-24-17-14-18-25-62/h13-29,31-38,41-42,52,58-60,67,73,76-84,100-101,114-115H,11-12,30,39-40,43-51,53-57H2,1-10H3,(H2,99,119)(H,102,120)(H,103,121)(H,104,123)(H,105,124)(H,106,125)(H,107,122)/t67-,73-,76-,77-,78-,79-,80-,81-,82-,83-,84-/m0/s1
InChIKeyHONWKIPCKQITLO-HXICDFIPSA-N
XLogP5.92
TPSA468.79 Ų
H-Bond Donors11
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001832.20
LogP ≤ 55.92
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1020

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-dibenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-39-(1H-indol-4-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-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 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-dibenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-39-(1H-indol-4-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-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)-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-39-(1H-indol-4-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-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 147817240) is [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-39-(1H-indol-4-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-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)-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-39-(1H-indol-4-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-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)-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-39-(1H-indol-4-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-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](CC(C)C)C(=O)N[C@H](C(=O)CCC(N)=O)CSCC(=O)N[C@@H](Cc2cccc3[nH]ccc23)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-dibenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-39-(1H-indol-4-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-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 HONWKIPCKQITLO-HXICDFIPSA-N. The full InChI is InChI=1S/C98H122N14O19S/c1-11-12-30-82-97(129)108(6)53-70(116)48-67(55-131-58-113)86(118)51-73(60(4)5)94(126)111(9)83(46-61-22-15-13-16-23-61)93(125)106-79(45-64-33-37-69(115)38-34-64)95(127)109(7)54-88(120)102-78(50-66-52-101-75-28-20-19-27-71(66)75)92(124)105-77(44-63-31-35-68(114)36-32-63)91(123)104-76(43-59(2)3)90(122)107-81(85(117)39-40-87(99)119)56-132-57-89(121)103-80(49-65-26-21-29-74-72(65)41-42-100-74)96(128)112(10)84(98(130)110(82)8)47-62-24-17-14-18-25-62/h13-29,31-38,41-42,52,58-60,67,73,76-84,100-101,114-115H,11-12,30,39-40,43-51,53-57H2,1-10H3,(H2,99,119)(H,102,120)(H,103,121)(H,104,123)(H,105,124)(H,106,125)(H,107,122)/t67-,73-,76-,77-,78-,79-,80-,81-,82-,83-,84-/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-dibenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-39-(1H-indol-4-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-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)-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-39-(1H-indol-4-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-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 1832.20 g/mol, XLogP of 5.92, 25 rotatable bonds, 11 hydrogen bond donors, and 20 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-dibenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-39-(1H-indol-4-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-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 147817240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).