S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,15-dithia-5,12-diazatetracyclo[14.8.1.04,13.06,11]pentacosa-4,6(11),7,9,12-pentaene-8-carbonylamino)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-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-3-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

C107H149IN12O31S5 — CID 131981611

About S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,15-dithia-5,12-diazatetracyclo[14.8.1.04,13.06,11]pentacosa-4,6(11),7,9,12-pentaene-8-carbonylamino)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-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-3-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,15-dithia-5,12-diazatetracyclo[14.8.1.04,13.06,11]pentacosa-4,6(11),7,9,12-pentaene-8-carbonylamino)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-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-3-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (PubChem CID 131981611) has the molecular formula C107H149IN12O31S5 and a molecular weight of 2386.66 g/mol. Its IUPAC name is S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,15-dithia-5,12-diazatetracyclo[14.8.1.04,13.06,11]pentacosa-4,6(11),7,9,12-pentaene-8-carbonylamino)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-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-3-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.

Molecular Properties

• Compound Name: S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,15-dithia-5,12-diazatetracyclo[14.8.1.04,13.06,11]pentacosa-4,6(11),7,9,12-pentaene-8-carbonylamino)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-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-3-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
• PubChem CID: 131981611
• Molecular Formula: C107H149IN12O31S5
• Molecular Weight: 2386.66 g/mol
• Exact Mass: 2384.81
• IUPAC Name: S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,15-dithia-5,12-diazatetracyclo[14.8.1.04,13.06,11]pentacosa-4,6(11),7,9,12-pentaene-8-carbonylamino)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-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-3-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
• SMILES: CCN(C(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)c2ccc3nc4c(nc3c2)CSC2CCCCCCCCC(C2)SC4)C(C)C)cc1)C1COCC(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(OC5(O)COC(C)C(O)C5OC)c(OC)c4OC)C(C)O3)C2O)C1OC
• InChI: InChI=1S/C107H149IN12O31S5/c1-15-120(81(124)51-112-104(132)144-52-64-31-34-66(35-32-64)113-99(128)71(29-26-40-111-103(109)131)116-100(129)86(58(2)3)117-80(123)37-42-141-44-45-142-43-41-110-98(127)65-33-36-70-72(47-65)115-74-56-153-68-28-23-19-17-16-18-22-27-67(48-68)152-55-73(74)114-70)75-53-143-54-79(91(75)136-10)148-94-90(126)87(61(7)147-102(94)149-78-30-24-20-21-25-39-106(134)50-77(122)88(118-105(133)140-14)84(78)69(106)38-46-154-156-59(4)5)119-151-82-49-76(121)96(63(9)146-82)155-101(130)83-60(6)85(108)93(95(138-12)92(83)137-11)150-107(135)57-145-62(8)89(125)97(107)139-13/h20-21,31-36,38,47,58-59,61-63,67-68,71,75-76,78-79,82,84,86-91,94,96-97,102,119,121,125-126,134-135H,15-19,22-23,26-29,37,40-46,48-57H2,1-14H3,(H,110,127)(H,112,132)(H,113,128)(H,116,129)(H,117,123)(H,118,133)(H3,109,111,131)/b21-20-,69-38+/t61?,62?,63?,67?,68?,71-,75?,76?,78-,79?,82?,84?,86-,87?,88?,89?,90?,91?,94?,96?,97?,102?,106-,107?/m0/s1
• InChIKey: VXSDVISVHOZMRP-LKTNNBLZSA-N
• XLogP: 8.43
• TPSA: 570.81 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 39
• Rotatable Bonds: 46
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2386.66
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,15-dithia-5,12-diazatetracyclo[14.8.1.04,13.06,11]pentacosa-4,6(11),7,9,12-pentaene-8-carbonylamino)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-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-3-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-[3-[2-[2-(2,15-dithia-5,12-diazatetracyclo[14.8.1.04,13.06,11]pentacosa-4,6(11),7,9,12-pentaene-8-carbonylamino)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-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-3-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (CID 131981611) is S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,15-dithia-5,12-diazatetracyclo[14.8.1.04,13.06,11]pentacosa-4,6(11),7,9,12-pentaene-8-carbonylamino)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-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-3-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-[3-[2-[2-(2,15-dithia-5,12-diazatetracyclo[14.8.1.04,13.06,11]pentacosa-4,6(11),7,9,12-pentaene-8-carbonylamino)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-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-3-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-[3-[2-[2-(2,15-dithia-5,12-diazatetracyclo[14.8.1.04,13.06,11]pentacosa-4,6(11),7,9,12-pentaene-8-carbonylamino)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-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-3-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)CCOCCOCCNC(=O)c2ccc3nc4c(nc3c2)CSC2CCCCCCCCC(C2)SC4)C(C)C)cc1)C1COCC(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(OC5(O)COC(C)C(O)C5OC)c(OC)c4OC)C(C)O3)C2O)C1OC.

What is the InChIKey of S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,15-dithia-5,12-diazatetracyclo[14.8.1.04,13.06,11]pentacosa-4,6(11),7,9,12-pentaene-8-carbonylamino)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-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-3-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The InChIKey is VXSDVISVHOZMRP-LKTNNBLZSA-N. The full InChI is InChI=1S/C107H149IN12O31S5/c1-15-120(81(124)51-112-104(132)144-52-64-31-34-66(35-32-64)113-99(128)71(29-26-40-111-103(109)131)116-100(129)86(58(2)3)117-80(123)37-42-141-44-45-142-43-41-110-98(127)65-33-36-70-72(47-65)115-74-56-153-68-28-23-19-17-16-18-22-27-67(48-68)152-55-73(74)114-70)75-53-143-54-79(91(75)136-10)148-94-90(126)87(61(7)147-102(94)149-78-30-24-20-21-25-39-106(134)50-77(122)88(118-105(133)140-14)84(78)69(106)38-46-154-156-59(4)5)119-151-82-49-76(121)96(63(9)146-82)155-101(130)83-60(6)85(108)93(95(138-12)92(83)137-11)150-107(135)57-145-62(8)89(125)97(107)139-13/h20-21,31-36,38,47,58-59,61-63,67-68,71,75-76,78-79,82,84,86-91,94,96-97,102,119,121,125-126,134-135H,15-19,22-23,26-29,37,40-46,48-57H2,1-14H3,(H,110,127)(H,112,132)(H,113,128)(H,116,129)(H,117,123)(H,118,133)(H3,109,111,131)/b21-20-,69-38+/t61?,62?,63?,67?,68?,71-,75?,76?,78-,79?,82?,84?,86-,87?,88?,89?,90?,91?,94?,96?,97?,102?,106-,107?/m0/s1.

What are the key properties of S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,15-dithia-5,12-diazatetracyclo[14.8.1.04,13.06,11]pentacosa-4,6(11),7,9,12-pentaene-8-carbonylamino)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-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-3-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,15-dithia-5,12-diazatetracyclo[14.8.1.04,13.06,11]pentacosa-4,6(11),7,9,12-pentaene-8-carbonylamino)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-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-3-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate has a molecular weight of 2386.66 g/mol, XLogP of 8.43, 46 rotatable bonds, 14 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for S-[6-[[5-[5-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,15-dithia-5,12-diazatetracyclo[14.8.1.04,13.06,11]pentacosa-4,6(11),7,9,12-pentaene-8-carbonylamino)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-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-3-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is sourced from PubChem (CID 131981611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).