4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]methyl]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid

C74H98IN5O25S3 — CID 58948019

About 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]methyl]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid

4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]methyl]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid (PubChem CID 58948019) has the molecular formula C74H98IN5O25S3 and a molecular weight of 1680.71 g/mol. Its IUPAC name is 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]methyl]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]methyl]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid
• PubChem CID: 58948019
• Molecular Formula: C74H98IN5O25S3
• Molecular Weight: 1680.71 g/mol
• Exact Mass: 1679.48
• IUPAC Name: 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]methyl]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid
• SMILES: CCN(C(C)=O)C1COC(CC2C(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)N/N=C(\C)c3ccc(OCCCC(=O)O)cc3)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/C74H98IN5O25S3/c1-15-80(42(7)81)48-36-99-45(32-52(48)93-10)31-46-62(88)59(79-105-55-33-49(82)68(41(6)100-55)107-69(90)56-37(2)58(75)65(67(96-13)64(56)94-11)104-71-63(89)66(95-12)61(87)40(5)102-71)39(4)101-70(46)103-51-21-18-16-17-19-28-74(92)34-50(83)60(76-72(91)97-14)57(51)47(74)27-30-106-108-73(8,9)35-53(84)78-77-38(3)43-23-25-44(26-24-43)98-29-20-22-54(85)86/h16-17,23-27,39-41,45-46,48-49,51-52,55,59,61-63,66,68,70-71,79,82,87-89,92H,15,20,22,29-36H2,1-14H3,(H,76,91)(H,78,84)(H,85,86)/b17-16-,47-27+,77-38+/t39?,40?,41?,45?,46?,48?,49?,51-,52?,55?,59?,61?,62?,63?,66?,68?,70?,71?,74-/m0/s1
• InChIKey: MKYVVUYPYKNOJY-AVHIVPMNSA-N
• XLogP: 5.79
• TPSA: 395.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 31
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1680.71
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]methyl]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid?

The IUPAC name of 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]methyl]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid (CID 58948019) is 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]methyl]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid.

What is the SMILES notation for 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]methyl]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid?

The canonical SMILES for 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]methyl]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid is CCN(C(C)=O)C1COC(CC2C(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)N/N=C(\C)c3ccc(OCCCC(=O)O)cc3)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 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]methyl]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid?

The InChIKey is MKYVVUYPYKNOJY-AVHIVPMNSA-N. The full InChI is InChI=1S/C74H98IN5O25S3/c1-15-80(42(7)81)48-36-99-45(32-52(48)93-10)31-46-62(88)59(79-105-55-33-49(82)68(41(6)100-55)107-69(90)56-37(2)58(75)65(67(96-13)64(56)94-11)104-71-63(89)66(95-12)61(87)40(5)102-71)39(4)101-70(46)103-51-21-18-16-17-19-28-74(92)34-50(83)60(76-72(91)97-14)57(51)47(74)27-30-106-108-73(8,9)35-53(84)78-77-38(3)43-23-25-44(26-24-43)98-29-20-22-54(85)86/h16-17,23-27,39-41,45-46,48-49,51-52,55,59,61-63,66,68,70-71,79,82,87-89,92H,15,20,22,29-36H2,1-14H3,(H,76,91)(H,78,84)(H,85,86)/b17-16-,47-27+,77-38+/t39?,40?,41?,45?,46?,48?,49?,51-,52?,55?,59?,61?,62?,63?,66?,68?,70?,71?,74-/m0/s1.

What are the key properties of 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]methyl]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid?

4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]methyl]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid has a molecular weight of 1680.71 g/mol, XLogP of 5.79, 31 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]methyl]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid is sourced from PubChem (CID 58948019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).