S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,15-dithia-5,12-diazatetracyclo[14.9.2.04,13.06,11]heptacosa-4,6(11),7,9,12-pentaene-8-carbonylamino)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-(2,3-dihydroxypropylamino)-2-methyl-4-oxobutan-2-yl]disulfanyl]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

C113H156IN13O35S5 — CID 131981608

About S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,15-dithia-5,12-diazatetracyclo[14.9.2.04,13.06,11]heptacosa-4,6(11),7,9,12-pentaene-8-carbonylamino)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-(2,3-dihydroxypropylamino)-2-methyl-4-oxobutan-2-yl]disulfanyl]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-(2,15-dithia-5,12-diazatetracyclo[14.9.2.04,13.06,11]heptacosa-4,6(11),7,9,12-pentaene-8-carbonylamino)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-(2,3-dihydroxypropylamino)-2-methyl-4-oxobutan-2-yl]disulfanyl]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 131981608) has the molecular formula C113H156IN13O35S5 and a molecular weight of 2543.79 g/mol. Its IUPAC name is S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,15-dithia-5,12-diazatetracyclo[14.9.2.04,13.06,11]heptacosa-4,6(11),7,9,12-pentaene-8-carbonylamino)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-(2,3-dihydroxypropylamino)-2-methyl-4-oxobutan-2-yl]disulfanyl]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-(2,15-dithia-5,12-diazatetracyclo[14.9.2.04,13.06,11]heptacosa-4,6(11),7,9,12-pentaene-8-carbonylamino)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-(2,3-dihydroxypropylamino)-2-methyl-4-oxobutan-2-yl]disulfanyl]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: 131981608
• Molecular Formula: C113H156IN13O35S5
• Molecular Weight: 2543.79 g/mol
• Exact Mass: 2541.85
• IUPAC Name: S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,15-dithia-5,12-diazatetracyclo[14.9.2.04,13.06,11]heptacosa-4,6(11),7,9,12-pentaene-8-carbonylamino)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-(2,3-dihydroxypropylamino)-2-methyl-4-oxobutan-2-yl]disulfanyl]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)CSC2CCCCCCCCCC(CC2)SC4)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)CC(=O)NCC(O)CO)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
• InChI: InChI=1S/C113H156IN13O35S5/c1-15-127(86(135)54-118-110(144)155-56-66-30-33-68(34-31-66)121-106(142)75(48-83(115)132)124-104(140)62(4)120-103(139)61(3)119-84(133)38-42-152-44-45-153-43-41-116-105(141)67-32-37-73-74(47-67)123-77-59-164-71-28-24-20-18-16-17-19-23-27-70(35-36-71)163-58-76(77)122-73)78-57-154-87(50-82(78)147-10)160-100-95(137)92(126-162-88-49-79(130)102(65(7)156-88)166-107(143)89-60(2)91(114)98(101(150-13)97(89)148-11)161-108-96(138)99(149-12)94(136)64(6)158-108)63(5)157-109(100)159-81-29-25-21-22-26-40-113(146)51-80(131)93(125-111(145)151-14)90(81)72(113)39-46-165-167-112(8,9)52-85(134)117-53-69(129)55-128/h21-22,30-34,37,39,47,61-65,69-71,75,78-79,81-82,87-88,92,94-96,99-100,102,108-109,126,128-130,136-138,146H,15-20,23-24,27-28,35-36,38,41-46,48-59H2,1-14H3,(H2,115,132)(H,116,141)(H,117,134)(H,118,144)(H,119,133)(H,120,139)(H,121,142)(H,124,140)(H,125,145)/b22-21-,72-39+/t61-,62-,63?,64?,65?,69?,70?,71?,75-,78?,79?,81-,82?,87?,88?,92?,94?,95?,96?,99?,100?,102?,108?,109?,113-/m0/s1
• InChIKey: UQVFWNWFSZUOPH-DQQHVZMSSA-N
• XLogP: 6.35
• TPSA: 657.44 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 43
• Rotatable Bonds: 50
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2543.79
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	43

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-(2,15-dithia-5,12-diazatetracyclo[14.9.2.04,13.06,11]heptacosa-4,6(11),7,9,12-pentaene-8-carbonylamino)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-(2,3-dihydroxypropylamino)-2-methyl-4-oxobutan-2-yl]disulfanyl]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-(2,15-dithia-5,12-diazatetracyclo[14.9.2.04,13.06,11]heptacosa-4,6(11),7,9,12-pentaene-8-carbonylamino)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-(2,3-dihydroxypropylamino)-2-methyl-4-oxobutan-2-yl]disulfanyl]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 131981608) is S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,15-dithia-5,12-diazatetracyclo[14.9.2.04,13.06,11]heptacosa-4,6(11),7,9,12-pentaene-8-carbonylamino)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-(2,3-dihydroxypropylamino)-2-methyl-4-oxobutan-2-yl]disulfanyl]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-(2,15-dithia-5,12-diazatetracyclo[14.9.2.04,13.06,11]heptacosa-4,6(11),7,9,12-pentaene-8-carbonylamino)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-(2,3-dihydroxypropylamino)-2-methyl-4-oxobutan-2-yl]disulfanyl]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-(2,15-dithia-5,12-diazatetracyclo[14.9.2.04,13.06,11]heptacosa-4,6(11),7,9,12-pentaene-8-carbonylamino)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-(2,3-dihydroxypropylamino)-2-methyl-4-oxobutan-2-yl]disulfanyl]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)CSC2CCCCCCCCCC(CC2)SC4)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)CC(=O)NCC(O)CO)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)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,15-dithia-5,12-diazatetracyclo[14.9.2.04,13.06,11]heptacosa-4,6(11),7,9,12-pentaene-8-carbonylamino)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-(2,3-dihydroxypropylamino)-2-methyl-4-oxobutan-2-yl]disulfanyl]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 UQVFWNWFSZUOPH-DQQHVZMSSA-N. The full InChI is InChI=1S/C113H156IN13O35S5/c1-15-127(86(135)54-118-110(144)155-56-66-30-33-68(34-31-66)121-106(142)75(48-83(115)132)124-104(140)62(4)120-103(139)61(3)119-84(133)38-42-152-44-45-153-43-41-116-105(141)67-32-37-73-74(47-67)123-77-59-164-71-28-24-20-18-16-17-19-23-27-70(35-36-71)163-58-76(77)122-73)78-57-154-87(50-82(78)147-10)160-100-95(137)92(126-162-88-49-79(130)102(65(7)156-88)166-107(143)89-60(2)91(114)98(101(150-13)97(89)148-11)161-108-96(138)99(149-12)94(136)64(6)158-108)63(5)157-109(100)159-81-29-25-21-22-26-40-113(146)51-80(131)93(125-111(145)151-14)90(81)72(113)39-46-165-167-112(8,9)52-85(134)117-53-69(129)55-128/h21-22,30-34,37,39,47,61-65,69-71,75,78-79,81-82,87-88,92,94-96,99-100,102,108-109,126,128-130,136-138,146H,15-20,23-24,27-28,35-36,38,41-46,48-59H2,1-14H3,(H2,115,132)(H,116,141)(H,117,134)(H,118,144)(H,119,133)(H,120,139)(H,121,142)(H,124,140)(H,125,145)/b22-21-,72-39+/t61-,62-,63?,64?,65?,69?,70?,71?,75-,78?,79?,81-,82?,87?,88?,92?,94?,95?,96?,99?,100?,102?,108?,109?,113-/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-(2,15-dithia-5,12-diazatetracyclo[14.9.2.04,13.06,11]heptacosa-4,6(11),7,9,12-pentaene-8-carbonylamino)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-(2,3-dihydroxypropylamino)-2-methyl-4-oxobutan-2-yl]disulfanyl]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-(2,15-dithia-5,12-diazatetracyclo[14.9.2.04,13.06,11]heptacosa-4,6(11),7,9,12-pentaene-8-carbonylamino)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-(2,3-dihydroxypropylamino)-2-methyl-4-oxobutan-2-yl]disulfanyl]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 2543.79 g/mol, XLogP of 6.35, 50 rotatable bonds, 17 hydrogen bond donors, and 43 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-(2,15-dithia-5,12-diazatetracyclo[14.9.2.04,13.06,11]heptacosa-4,6(11),7,9,12-pentaene-8-carbonylamino)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-(2,3-dihydroxypropylamino)-2-methyl-4-oxobutan-2-yl]disulfanyl]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 131981608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).