S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[5-[4-(cycloundecylcarbamoyl)piperidin-1-yl]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

C100H146IN11O30S3 — CID 131981705

IUPACS-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[5-[4-(cycloundecylcarbamoyl)piperidin-1-yl]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
SMILESCCN(C(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCC(=O)N2CCC(C(=O)NC3CCCCCCCCCC3)CC2)C(C)C)cc1)C1COC(OC2C(O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(NC(=O)OC)C3/C4=C\CSSC(C)C)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC
InChIInChI=1S/C100H146IN11O30S3/c1-15-112(73(117)51-104-98(126)135-52-60-36-38-63(39-37-60)106-92(122)65(32-29-44-103-97(102)125)107-93(123)79(54(2)3)108-71(115)34-28-35-72(116)111-45-40-61(41-46-111)91(121)105-62-30-24-20-18-16-17-19-21-25-31-62)66-53-134-74(49-70(66)129-10)140-88-83(119)80(57(7)137-96(88)139-69-33-26-22-23-27-43-100(128)50-68(114)81(109-99(127)133-14)77(69)64(100)42-47-143-145-55(4)5)110-142-75-48-67(113)90(59(9)136-75)144-94(124)76-56(6)78(101)86(89(132-13)85(76)130-11)141-95-84(120)87(131-12)82(118)58(8)138-95/h22-23,36-39,42,54-55,57-59,61-62,65-67,69-70,74-75,77,79-84,87-88,90,95-96,110,113,118-120,128H,15-21,24-25,28-32,34-35,40-41,44-53H2,1-14H3,(H,104,126)(H,105,121)(H,106,122)(H,107,123)(H,108,115)(H,109,127)(H3,102,103,125)/b23-22-,64-42+/t57?,58?,59?,65-,66?,67?,69-,70?,74?,75?,77?,79-,80?,81?,82?,83?,84?,87?,88?,90?,95?,96?,100-/m0/s1
InChIKeyUDQZTSJNTSQVQQ-GDWBENMTSA-N
MW2205.42 g/mol
LogP7.04
Rot. Bonds42

About S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[5-[4-(cycloundecylcarbamoyl)piperidin-1-yl]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[5-[4-(cycloundecylcarbamoyl)piperidin-1-yl]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (PubChem CID 131981705) has the molecular formula C100H146IN11O30S3 and a molecular weight of 2205.42 g/mol. Its IUPAC name is S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[5-[4-(cycloundecylcarbamoyl)piperidin-1-yl]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[5-[4-(cycloundecylcarbamoyl)piperidin-1-yl]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
PubChem CID131981705
Molecular FormulaC100H146IN11O30S3
Molecular Weight2205.42 g/mol
Exact Mass2203.84
IUPAC NameS-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[5-[4-(cycloundecylcarbamoyl)piperidin-1-yl]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
SMILESCCN(C(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCC(=O)N2CCC(C(=O)NC3CCCCCCCCCC3)CC2)C(C)C)cc1)C1COC(OC2C(O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(NC(=O)OC)C3/C4=C\CSSC(C)C)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC
InChIInChI=1S/C100H146IN11O30S3/c1-15-112(73(117)51-104-98(126)135-52-60-36-38-63(39-37-60)106-92(122)65(32-29-44-103-97(102)125)107-93(123)79(54(2)3)108-71(115)34-28-35-72(116)111-45-40-61(41-46-111)91(121)105-62-30-24-20-18-16-17-19-21-25-31-62)66-53-134-74(49-70(66)129-10)140-88-83(119)80(57(7)137-96(88)139-69-33-26-22-23-27-43-100(128)50-68(114)81(109-99(127)133-14)77(69)64(100)42-47-143-145-55(4)5)110-142-75-48-67(113)90(59(9)136-75)144-94(124)76-56(6)78(101)86(89(132-13)85(76)130-11)141-95-84(120)87(131-12)82(118)58(8)138-95/h22-23,36-39,42,54-55,57-59,61-62,65-67,69-70,74-75,77,79-84,87-88,90,95-96,110,113,118-120,128H,15-21,24-25,28-32,34-35,40-41,44-53H2,1-14H3,(H,104,126)(H,105,121)(H,106,122)(H,107,123)(H,108,115)(H,109,127)(H3,102,103,125)/b23-22-,64-42+/t57?,58?,59?,65-,66?,67?,69-,70?,74?,75?,77?,79-,80?,81?,82?,83?,84?,87?,88?,90?,95?,96?,100-/m0/s1
InChIKeyUDQZTSJNTSQVQQ-GDWBENMTSA-N
XLogP7.04
TPSA546.88 Ų
H-Bond Donors14
H-Bond Acceptors34
Rotatable Bonds42
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002205.42
LogP ≤ 57.04
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[5-[4-(cycloundecylcarbamoyl)piperidin-1-yl]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[5-[4-(cycloundecylcarbamoyl)piperidin-1-yl]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?
The IUPAC name of S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[5-[4-(cycloundecylcarbamoyl)piperidin-1-yl]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (CID 131981705) is S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[5-[4-(cycloundecylcarbamoyl)piperidin-1-yl]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.
What is the SMILES notation for S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[5-[4-(cycloundecylcarbamoyl)piperidin-1-yl]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?
The canonical SMILES for S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[5-[4-(cycloundecylcarbamoyl)piperidin-1-yl]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is CCN(C(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCC(=O)N2CCC(C(=O)NC3CCCCCCCCCC3)CC2)C(C)C)cc1)C1COC(OC2C(O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(NC(=O)OC)C3/C4=C\CSSC(C)C)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC.
What is the InChIKey of S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[5-[4-(cycloundecylcarbamoyl)piperidin-1-yl]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?
The InChIKey is UDQZTSJNTSQVQQ-GDWBENMTSA-N. The full InChI is InChI=1S/C100H146IN11O30S3/c1-15-112(73(117)51-104-98(126)135-52-60-36-38-63(39-37-60)106-92(122)65(32-29-44-103-97(102)125)107-93(123)79(54(2)3)108-71(115)34-28-35-72(116)111-45-40-61(41-46-111)91(121)105-62-30-24-20-18-16-17-19-21-25-31-62)66-53-134-74(49-70(66)129-10)140-88-83(119)80(57(7)137-96(88)139-69-33-26-22-23-27-43-100(128)50-68(114)81(109-99(127)133-14)77(69)64(100)42-47-143-145-55(4)5)110-142-75-48-67(113)90(59(9)136-75)144-94(124)76-56(6)78(101)86(89(132-13)85(76)130-11)141-95-84(120)87(131-12)82(118)58(8)138-95/h22-23,36-39,42,54-55,57-59,61-62,65-67,69-70,74-75,77,79-84,87-88,90,95-96,110,113,118-120,128H,15-21,24-25,28-32,34-35,40-41,44-53H2,1-14H3,(H,104,126)(H,105,121)(H,106,122)(H,107,123)(H,108,115)(H,109,127)(H3,102,103,125)/b23-22-,64-42+/t57?,58?,59?,65-,66?,67?,69-,70?,74?,75?,77?,79-,80?,81?,82?,83?,84?,87?,88?,90?,95?,96?,100-/m0/s1.
What are the key properties of S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[5-[4-(cycloundecylcarbamoyl)piperidin-1-yl]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?
S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[5-[4-(cycloundecylcarbamoyl)piperidin-1-yl]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate has a molecular weight of 2205.42 g/mol, XLogP of 7.04, 42 rotatable bonds, 14 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[5-[4-(cycloundecylcarbamoyl)piperidin-1-yl]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is sourced from PubChem (CID 131981705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).