S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[(1-methyl-2,15-dithia-5,12-diazatetracyclo[14.9.1.04,13.06,11]hexacosa-4,6(11),7,9,12-pentaene-8-carbonyl)amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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

C109H149IN12O32S5 — CID 131981607

About S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[(1-methyl-2,15-dithia-5,12-diazatetracyclo[14.9.1.04,13.06,11]hexacosa-4,6(11),7,9,12-pentaene-8-carbonyl)amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[(1-methyl-2,15-dithia-5,12-diazatetracyclo[14.9.1.04,13.06,11]hexacosa-4,6(11),7,9,12-pentaene-8-carbonyl)amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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 131981607) has the molecular formula C109H149IN12O32S5 and a molecular weight of 2426.68 g/mol. Its IUPAC name is S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[(1-methyl-2,15-dithia-5,12-diazatetracyclo[14.9.1.04,13.06,11]hexacosa-4,6(11),7,9,12-pentaene-8-carbonyl)amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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 Name: S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[(1-methyl-2,15-dithia-5,12-diazatetracyclo[14.9.1.04,13.06,11]hexacosa-4,6(11),7,9,12-pentaene-8-carbonyl)amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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: 131981607
• Molecular Formula: C109H149IN12O32S5
• Molecular Weight: 2426.68 g/mol
• Exact Mass: 2424.80
• IUPAC Name: S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[(1-methyl-2,15-dithia-5,12-diazatetracyclo[14.9.1.04,13.06,11]hexacosa-4,6(11),7,9,12-pentaene-8-carbonyl)amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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
• SMILES: CCN(C(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCOCCOCCNC(=O)c2ccc3nc4c(nc3c2)CSC2(C)CCCCCCCCCC(C2)SC4)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)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)C1OC
• InChI: InChI=1S/C109H149IN12O32S5/c1-17-122(81(127)52-113-105(136)147-53-64-31-34-66(35-32-64)116-101(134)71(48-79(111)125)119-99(132)60(4)115-98(131)59(3)114-80(126)37-42-144-44-45-145-43-41-112-100(133)65-33-36-69-70(47-65)118-73-57-156-108(11)39-27-23-20-18-19-21-25-29-67(50-108)155-56-72(73)117-69)74-54-146-55-78(91(74)139-12)151-95-89(129)86(61(5)149-104(95)152-77-30-26-22-24-28-40-109(138)51-76(124)87(120-106(137)143-16)84(77)68(109)38-46-157-159-107(8,9)10)121-154-82-49-75(123)97(63(7)148-82)158-102(135)83-58(2)85(110)93(96(142-15)92(83)140-13)153-103-90(130)94(141-14)88(128)62(6)150-103/h22,24,31-36,38,47,59-63,67,71,74-75,77-78,82,86,88-91,94-95,97,103-104,121,123,128-130,138H,17-21,23,25,27,29,37,39,41-46,48-57H2,1-16H3,(H2,111,125)(H,112,133)(H,113,136)(H,114,126)(H,115,131)(H,116,134)(H,119,132)(H,120,137)/b24-22-,68-38+/t59-,60-,61?,62?,63?,67?,71-,74?,75?,77-,78?,82?,86?,88?,89?,90?,91?,94?,95?,97?,103?,104?,108?,109-/m0/s1
• InChIKey: BGALNEUECSZVJN-BYAZOZBGSA-N
• XLogP: 8.16
• TPSA: 587.88 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 40
• Rotatable Bonds: 44
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2426.68
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	40

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[(1-methyl-2,15-dithia-5,12-diazatetracyclo[14.9.1.04,13.06,11]hexacosa-4,6(11),7,9,12-pentaene-8-carbonyl)amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[(1-methyl-2,15-dithia-5,12-diazatetracyclo[14.9.1.04,13.06,11]hexacosa-4,6(11),7,9,12-pentaene-8-carbonyl)amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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 131981607) is S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[(1-methyl-2,15-dithia-5,12-diazatetracyclo[14.9.1.04,13.06,11]hexacosa-4,6(11),7,9,12-pentaene-8-carbonyl)amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[(1-methyl-2,15-dithia-5,12-diazatetracyclo[14.9.1.04,13.06,11]hexacosa-4,6(11),7,9,12-pentaene-8-carbonyl)amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[(1-methyl-2,15-dithia-5,12-diazatetracyclo[14.9.1.04,13.06,11]hexacosa-4,6(11),7,9,12-pentaene-8-carbonyl)amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCOCCOCCNC(=O)c2ccc3nc4c(nc3c2)CSC2(C)CCCCCCCCCC(C2)SC4)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)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)C1OC.

What is the InChIKey of S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[(1-methyl-2,15-dithia-5,12-diazatetracyclo[14.9.1.04,13.06,11]hexacosa-4,6(11),7,9,12-pentaene-8-carbonyl)amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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 BGALNEUECSZVJN-BYAZOZBGSA-N. The full InChI is InChI=1S/C109H149IN12O32S5/c1-17-122(81(127)52-113-105(136)147-53-64-31-34-66(35-32-64)116-101(134)71(48-79(111)125)119-99(132)60(4)115-98(131)59(3)114-80(126)37-42-144-44-45-145-43-41-112-100(133)65-33-36-69-70(47-65)118-73-57-156-108(11)39-27-23-20-18-19-21-25-29-67(50-108)155-56-72(73)117-69)74-54-146-55-78(91(74)139-12)151-95-89(129)86(61(5)149-104(95)152-77-30-26-22-24-28-40-109(138)51-76(124)87(120-106(137)143-16)84(77)68(109)38-46-157-159-107(8,9)10)121-154-82-49-75(123)97(63(7)148-82)158-102(135)83-58(2)85(110)93(96(142-15)92(83)140-13)153-103-90(130)94(141-14)88(128)62(6)150-103/h22,24,31-36,38,47,59-63,67,71,74-75,77-78,82,86,88-91,94-95,97,103-104,121,123,128-130,138H,17-21,23,25,27,29,37,39,41-46,48-57H2,1-16H3,(H2,111,125)(H,112,133)(H,113,136)(H,114,126)(H,115,131)(H,116,134)(H,119,132)(H,120,137)/b24-22-,68-38+/t59-,60-,61?,62?,63?,67?,71-,74?,75?,77-,78?,82?,86?,88?,89?,90?,91?,94?,95?,97?,103?,104?,108?,109-/m0/s1.

What are the key properties of S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[(1-methyl-2,15-dithia-5,12-diazatetracyclo[14.9.1.04,13.06,11]hexacosa-4,6(11),7,9,12-pentaene-8-carbonyl)amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[(1-methyl-2,15-dithia-5,12-diazatetracyclo[14.9.1.04,13.06,11]hexacosa-4,6(11),7,9,12-pentaene-8-carbonyl)amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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 2426.68 g/mol, XLogP of 8.16, 44 rotatable bonds, 14 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[(1-methyl-2,15-dithia-5,12-diazatetracyclo[14.9.1.04,13.06,11]hexacosa-4,6(11),7,9,12-pentaene-8-carbonyl)amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-3-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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 131981607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).