methyl (1S,5S,11S,17S,20S,23S,29S,32S,35S,38R,43R,49S,52S,58S,66S,69S)-20-(2-amino-2-oxoethyl)-5-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-66-(hydroxymethyl)-17,32,49-tris(1H-indol-3-ylmethyl)-35-methyl-58-(2-methylpropyl)-3,6,12,15,18,21,24,30,33,36,45,48,51,57,60,63,65,68,74-nonadecaoxo-40,41-dithia-4,7,13,16,19,22,25,31,34,37,44,47,50,56,59,62,64,67,73-nonadecazahexacyclo[41.20.11.07,11.025,29.052,56.069,73]tetraheptacontane-38-carboxylate

C96H127N23O24S2 — CID 44584363

IUPACmethyl (1S,5S,11S,17S,20S,23S,29S,32S,35S,38R,43R,49S,52S,58S,66S,69S)-20-(2-amino-2-oxoethyl)-5-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-66-(hydroxymethyl)-17,32,49-tris(1H-indol-3-ylmethyl)-35-methyl-58-(2-methylpropyl)-3,6,12,15,18,21,24,30,33,36,45,48,51,57,60,63,65,68,74-nonadecaoxo-40,41-dithia-4,7,13,16,19,22,25,31,34,37,44,47,50,56,59,62,64,67,73-nonadecazahexacyclo[41.20.11.07,11.025,29.052,56.069,73]tetraheptacontane-38-carboxylate
SMILESCC[C@H](C)[C@@H]1NC(=O)C[C@@H]2NC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CSSC[C@@H](C(=O)OC)NC(=O)[C@H](C)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CNC(=O)[C@@H]3CCCN3C1=O)NC(=O)CNC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC2=O
InChIInChI=1S/C96H127N23O24S2/c1-8-49(4)79-94(140)118-31-15-25-70(118)88(134)103-44-76(124)105-62(35-53-40-99-59-23-13-10-20-56(53)59)85(131)108-64(37-74(97)122)86(132)115-80(51(6)121)95(141)119-32-18-28-73(119)90(136)111-63(36-54-41-100-60-24-14-11-21-57(54)60)84(130)104-50(5)81(127)113-69(96(142)143-7)47-145-144-46-68-93(139)117-30-17-27-72(117)91(137)112-67(45-120)87(133)109-65(38-75(123)114-79)83(129)102-42-77(125)106-66(33-48(2)3)92(138)116-29-16-26-71(116)89(135)110-61(82(128)101-43-78(126)107-68)34-52-39-98-58-22-12-9-19-55(52)58/h9-14,19-24,39-41,48-51,61-73,79-80,98-100,120-121H,8,15-18,25-38,42-47H2,1-7H3,(H2,97,122)(H,101,128)(H,102,129)(H,103,134)(H,104,130)(H,105,124)(H,106,125)(H,107,126)(H,108,131)(H,109,133)(H,110,135)(H,111,136)(H,112,137)(H,113,127)(H,114,123)(H,115,132)/t49-,50-,51+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,79-,80-/m0/s1
InChIKeyDIYKCNUJDOKJCM-FZVOVPNHSA-N
MW2051.34 g/mol
LogP-4.38
Rot. Bonds15

About methyl (1S,5S,11S,17S,20S,23S,29S,32S,35S,38R,43R,49S,52S,58S,66S,69S)-20-(2-amino-2-oxoethyl)-5-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-66-(hydroxymethyl)-17,32,49-tris(1H-indol-3-ylmethyl)-35-methyl-58-(2-methylpropyl)-3,6,12,15,18,21,24,30,33,36,45,48,51,57,60,63,65,68,74-nonadecaoxo-40,41-dithia-4,7,13,16,19,22,25,31,34,37,44,47,50,56,59,62,64,67,73-nonadecazahexacyclo[41.20.11.07,11.025,29.052,56.069,73]tetraheptacontane-38-carboxylate

methyl (1S,5S,11S,17S,20S,23S,29S,32S,35S,38R,43R,49S,52S,58S,66S,69S)-20-(2-amino-2-oxoethyl)-5-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-66-(hydroxymethyl)-17,32,49-tris(1H-indol-3-ylmethyl)-35-methyl-58-(2-methylpropyl)-3,6,12,15,18,21,24,30,33,36,45,48,51,57,60,63,65,68,74-nonadecaoxo-40,41-dithia-4,7,13,16,19,22,25,31,34,37,44,47,50,56,59,62,64,67,73-nonadecazahexacyclo[41.20.11.07,11.025,29.052,56.069,73]tetraheptacontane-38-carboxylate (PubChem CID 44584363) has the molecular formula C96H127N23O24S2 and a molecular weight of 2051.34 g/mol. Its IUPAC name is methyl (1S,5S,11S,17S,20S,23S,29S,32S,35S,38R,43R,49S,52S,58S,66S,69S)-20-(2-amino-2-oxoethyl)-5-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-66-(hydroxymethyl)-17,32,49-tris(1H-indol-3-ylmethyl)-35-methyl-58-(2-methylpropyl)-3,6,12,15,18,21,24,30,33,36,45,48,51,57,60,63,65,68,74-nonadecaoxo-40,41-dithia-4,7,13,16,19,22,25,31,34,37,44,47,50,56,59,62,64,67,73-nonadecazahexacyclo[41.20.11.07,11.025,29.052,56.069,73]tetraheptacontane-38-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S,11S,17S,20S,23S,29S,32S,35S,38R,43R,49S,52S,58S,66S,69S)-20-(2-amino-2-oxoethyl)-5-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-66-(hydroxymethyl)-17,32,49-tris(1H-indol-3-ylmethyl)-35-methyl-58-(2-methylpropyl)-3,6,12,15,18,21,24,30,33,36,45,48,51,57,60,63,65,68,74-nonadecaoxo-40,41-dithia-4,7,13,16,19,22,25,31,34,37,44,47,50,56,59,62,64,67,73-nonadecazahexacyclo[41.20.11.07,11.025,29.052,56.069,73]tetraheptacontane-38-carboxylate
PubChem CID44584363
Molecular FormulaC96H127N23O24S2
Molecular Weight2051.34 g/mol
Exact Mass2049.89
IUPAC Namemethyl (1S,5S,11S,17S,20S,23S,29S,32S,35S,38R,43R,49S,52S,58S,66S,69S)-20-(2-amino-2-oxoethyl)-5-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-66-(hydroxymethyl)-17,32,49-tris(1H-indol-3-ylmethyl)-35-methyl-58-(2-methylpropyl)-3,6,12,15,18,21,24,30,33,36,45,48,51,57,60,63,65,68,74-nonadecaoxo-40,41-dithia-4,7,13,16,19,22,25,31,34,37,44,47,50,56,59,62,64,67,73-nonadecazahexacyclo[41.20.11.07,11.025,29.052,56.069,73]tetraheptacontane-38-carboxylate
SMILESCC[C@H](C)[C@@H]1NC(=O)C[C@@H]2NC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CSSC[C@@H](C(=O)OC)NC(=O)[C@H](C)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CNC(=O)[C@@H]3CCCN3C1=O)NC(=O)CNC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC2=O
InChIInChI=1S/C96H127N23O24S2/c1-8-49(4)79-94(140)118-31-15-25-70(118)88(134)103-44-76(124)105-62(35-53-40-99-59-23-13-10-20-56(53)59)85(131)108-64(37-74(97)122)86(132)115-80(51(6)121)95(141)119-32-18-28-73(119)90(136)111-63(36-54-41-100-60-24-14-11-21-57(54)60)84(130)104-50(5)81(127)113-69(96(142)143-7)47-145-144-46-68-93(139)117-30-17-27-72(117)91(137)112-67(45-120)87(133)109-65(38-75(123)114-79)83(129)102-42-77(125)106-66(33-48(2)3)92(138)116-29-16-26-71(116)89(135)110-61(82(128)101-43-78(126)107-68)34-52-39-98-58-22-12-9-19-55(52)58/h9-14,19-24,39-41,48-51,61-73,79-80,98-100,120-121H,8,15-18,25-38,42-47H2,1-7H3,(H2,97,122)(H,101,128)(H,102,129)(H,103,134)(H,104,130)(H,105,124)(H,106,125)(H,107,126)(H,108,131)(H,109,133)(H,110,135)(H,111,136)(H,112,137)(H,113,127)(H,114,123)(H,115,132)/t49-,50-,51+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,79-,80-/m0/s1
InChIKeyDIYKCNUJDOKJCM-FZVOVPNHSA-N
XLogP-4.38
TPSA674.96 Ų
H-Bond Donors21
H-Bond Acceptors26
Rotatable Bonds15
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002051.34
LogP ≤ 5-4.38
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze methyl (1S,5S,11S,17S,20S,23S,29S,32S,35S,38R,43R,49S,52S,58S,66S,69S)-20-(2-amino-2-oxoethyl)-5-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-66-(hydroxymethyl)-17,32,49-tris(1H-indol-3-ylmethyl)-35-methyl-58-(2-methylpropyl)-3,6,12,15,18,21,24,30,33,36,45,48,51,57,60,63,65,68,74-nonadecaoxo-40,41-dithia-4,7,13,16,19,22,25,31,34,37,44,47,50,56,59,62,64,67,73-nonadecazahexacyclo[41.20.11.07,11.025,29.052,56.069,73]tetraheptacontane-38-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,11S,17S,20S,23S,29S,32S,35S,38R,43R,49S,52S,58S,66S,69S)-20-(2-amino-2-oxoethyl)-5-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-66-(hydroxymethyl)-17,32,49-tris(1H-indol-3-ylmethyl)-35-methyl-58-(2-methylpropyl)-3,6,12,15,18,21,24,30,33,36,45,48,51,57,60,63,65,68,74-nonadecaoxo-40,41-dithia-4,7,13,16,19,22,25,31,34,37,44,47,50,56,59,62,64,67,73-nonadecazahexacyclo[41.20.11.07,11.025,29.052,56.069,73]tetraheptacontane-38-carboxylate?
The IUPAC name of methyl (1S,5S,11S,17S,20S,23S,29S,32S,35S,38R,43R,49S,52S,58S,66S,69S)-20-(2-amino-2-oxoethyl)-5-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-66-(hydroxymethyl)-17,32,49-tris(1H-indol-3-ylmethyl)-35-methyl-58-(2-methylpropyl)-3,6,12,15,18,21,24,30,33,36,45,48,51,57,60,63,65,68,74-nonadecaoxo-40,41-dithia-4,7,13,16,19,22,25,31,34,37,44,47,50,56,59,62,64,67,73-nonadecazahexacyclo[41.20.11.07,11.025,29.052,56.069,73]tetraheptacontane-38-carboxylate (CID 44584363) is methyl (1S,5S,11S,17S,20S,23S,29S,32S,35S,38R,43R,49S,52S,58S,66S,69S)-20-(2-amino-2-oxoethyl)-5-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-66-(hydroxymethyl)-17,32,49-tris(1H-indol-3-ylmethyl)-35-methyl-58-(2-methylpropyl)-3,6,12,15,18,21,24,30,33,36,45,48,51,57,60,63,65,68,74-nonadecaoxo-40,41-dithia-4,7,13,16,19,22,25,31,34,37,44,47,50,56,59,62,64,67,73-nonadecazahexacyclo[41.20.11.07,11.025,29.052,56.069,73]tetraheptacontane-38-carboxylate.
What is the SMILES notation for methyl (1S,5S,11S,17S,20S,23S,29S,32S,35S,38R,43R,49S,52S,58S,66S,69S)-20-(2-amino-2-oxoethyl)-5-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-66-(hydroxymethyl)-17,32,49-tris(1H-indol-3-ylmethyl)-35-methyl-58-(2-methylpropyl)-3,6,12,15,18,21,24,30,33,36,45,48,51,57,60,63,65,68,74-nonadecaoxo-40,41-dithia-4,7,13,16,19,22,25,31,34,37,44,47,50,56,59,62,64,67,73-nonadecazahexacyclo[41.20.11.07,11.025,29.052,56.069,73]tetraheptacontane-38-carboxylate?
The canonical SMILES for methyl (1S,5S,11S,17S,20S,23S,29S,32S,35S,38R,43R,49S,52S,58S,66S,69S)-20-(2-amino-2-oxoethyl)-5-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-66-(hydroxymethyl)-17,32,49-tris(1H-indol-3-ylmethyl)-35-methyl-58-(2-methylpropyl)-3,6,12,15,18,21,24,30,33,36,45,48,51,57,60,63,65,68,74-nonadecaoxo-40,41-dithia-4,7,13,16,19,22,25,31,34,37,44,47,50,56,59,62,64,67,73-nonadecazahexacyclo[41.20.11.07,11.025,29.052,56.069,73]tetraheptacontane-38-carboxylate is CC[C@H](C)[C@@H]1NC(=O)C[C@@H]2NC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CSSC[C@@H](C(=O)OC)NC(=O)[C@H](C)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CNC(=O)[C@@H]3CCCN3C1=O)NC(=O)CNC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC2=O.
What is the InChIKey of methyl (1S,5S,11S,17S,20S,23S,29S,32S,35S,38R,43R,49S,52S,58S,66S,69S)-20-(2-amino-2-oxoethyl)-5-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-66-(hydroxymethyl)-17,32,49-tris(1H-indol-3-ylmethyl)-35-methyl-58-(2-methylpropyl)-3,6,12,15,18,21,24,30,33,36,45,48,51,57,60,63,65,68,74-nonadecaoxo-40,41-dithia-4,7,13,16,19,22,25,31,34,37,44,47,50,56,59,62,64,67,73-nonadecazahexacyclo[41.20.11.07,11.025,29.052,56.069,73]tetraheptacontane-38-carboxylate?
The InChIKey is DIYKCNUJDOKJCM-FZVOVPNHSA-N. The full InChI is InChI=1S/C96H127N23O24S2/c1-8-49(4)79-94(140)118-31-15-25-70(118)88(134)103-44-76(124)105-62(35-53-40-99-59-23-13-10-20-56(53)59)85(131)108-64(37-74(97)122)86(132)115-80(51(6)121)95(141)119-32-18-28-73(119)90(136)111-63(36-54-41-100-60-24-14-11-21-57(54)60)84(130)104-50(5)81(127)113-69(96(142)143-7)47-145-144-46-68-93(139)117-30-17-27-72(117)91(137)112-67(45-120)87(133)109-65(38-75(123)114-79)83(129)102-42-77(125)106-66(33-48(2)3)92(138)116-29-16-26-71(116)89(135)110-61(82(128)101-43-78(126)107-68)34-52-39-98-58-22-12-9-19-55(52)58/h9-14,19-24,39-41,48-51,61-73,79-80,98-100,120-121H,8,15-18,25-38,42-47H2,1-7H3,(H2,97,122)(H,101,128)(H,102,129)(H,103,134)(H,104,130)(H,105,124)(H,106,125)(H,107,126)(H,108,131)(H,109,133)(H,110,135)(H,111,136)(H,112,137)(H,113,127)(H,114,123)(H,115,132)/t49-,50-,51+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,79-,80-/m0/s1.
What are the key properties of methyl (1S,5S,11S,17S,20S,23S,29S,32S,35S,38R,43R,49S,52S,58S,66S,69S)-20-(2-amino-2-oxoethyl)-5-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-66-(hydroxymethyl)-17,32,49-tris(1H-indol-3-ylmethyl)-35-methyl-58-(2-methylpropyl)-3,6,12,15,18,21,24,30,33,36,45,48,51,57,60,63,65,68,74-nonadecaoxo-40,41-dithia-4,7,13,16,19,22,25,31,34,37,44,47,50,56,59,62,64,67,73-nonadecazahexacyclo[41.20.11.07,11.025,29.052,56.069,73]tetraheptacontane-38-carboxylate?
methyl (1S,5S,11S,17S,20S,23S,29S,32S,35S,38R,43R,49S,52S,58S,66S,69S)-20-(2-amino-2-oxoethyl)-5-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-66-(hydroxymethyl)-17,32,49-tris(1H-indol-3-ylmethyl)-35-methyl-58-(2-methylpropyl)-3,6,12,15,18,21,24,30,33,36,45,48,51,57,60,63,65,68,74-nonadecaoxo-40,41-dithia-4,7,13,16,19,22,25,31,34,37,44,47,50,56,59,62,64,67,73-nonadecazahexacyclo[41.20.11.07,11.025,29.052,56.069,73]tetraheptacontane-38-carboxylate has a molecular weight of 2051.34 g/mol, XLogP of -4.38, 15 rotatable bonds, 21 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,11S,17S,20S,23S,29S,32S,35S,38R,43R,49S,52S,58S,66S,69S)-20-(2-amino-2-oxoethyl)-5-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-66-(hydroxymethyl)-17,32,49-tris(1H-indol-3-ylmethyl)-35-methyl-58-(2-methylpropyl)-3,6,12,15,18,21,24,30,33,36,45,48,51,57,60,63,65,68,74-nonadecaoxo-40,41-dithia-4,7,13,16,19,22,25,31,34,37,44,47,50,56,59,62,64,67,73-nonadecazahexacyclo[41.20.11.07,11.025,29.052,56.069,73]tetraheptacontane-38-carboxylate is sourced from PubChem (CID 44584363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).