methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[(Z)-1-[4-[4-[[9-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-4-oxononyl]amino]-4-oxobutoxy]phenyl]ethylideneamino]oxy-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate

C94H129IN4O27S3 — CID 172943458

About methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[(Z)-1-[4-[4-[[9-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-4-oxononyl]amino]-4-oxobutoxy]phenyl]ethylideneamino]oxy-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate

methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[(Z)-1-[4-[4-[[9-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-4-oxononyl]amino]-4-oxobutoxy]phenyl]ethylideneamino]oxy-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate (PubChem CID 172943458) has the molecular formula C94H129IN4O27S3 and a molecular weight of 1970.17 g/mol. Its IUPAC name is methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[(Z)-1-[4-[4-[[9-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-4-oxononyl]amino]-4-oxobutoxy]phenyl]ethylideneamino]oxy-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[(Z)-1-[4-[4-[[9-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-4-oxononyl]amino]-4-oxobutoxy]phenyl]ethylideneamino]oxy-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate
• PubChem CID: 172943458
• Molecular Formula: C94H129IN4O27S3
• Molecular Weight: 1970.17 g/mol
• Exact Mass: 1968.71
• IUPAC Name: methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[(Z)-1-[4-[4-[[9-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-4-oxononyl]amino]-4-oxobutoxy]phenyl]ethylideneamino]oxy-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate
• SMILES: COC(=O)CC1=C2/C(=C/CSSC(C)(C)CCC(=O)CCCO/N=C(/C)c3ccc(OCCCC(=O)NCCCC(=O)CCCCCN4C(=O)CC(C(C)(C)C)C4=O)cc3)[C@](O)(C#C/C=C\C#C[C@@H]2OC2OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(C)c4OC)C(C)O3)C(O)C2OC2CC(C)C(CC(C)=O)CO2)CC1=O
• InChI: InChI=1S/C94H129IN4O27S3/c1-52-45-74(118-51-61(52)46-53(2)100)124-86-81(109)79(98-126-75-49-68(103)87(59(8)120-75)128-89(112)76-54(3)78(95)84(55(4)83(76)115-15)125-90-82(110)85(116-16)80(108)58(7)122-90)57(6)121-91(86)123-70-30-21-17-18-22-38-94(113)50-69(104)65(47-73(107)114-14)77(70)66(94)37-44-127-129-93(12,13)39-36-63(102)29-25-43-119-97-56(5)60-32-34-64(35-33-60)117-42-26-31-71(105)96-40-24-28-62(101)27-20-19-23-41-99-72(106)48-67(88(99)111)92(9,10)11/h17-18,32-35,37,52,57-59,61,67-68,70,74-75,79-82,85-87,90-91,98,103,108-110,113H,19-20,23-29,31,36,39-51H2,1-16H3,(H,96,105)/b18-17-,66-37-,97-56-/t52?,57?,58?,59?,61?,67?,68?,70-,74?,75?,79?,80?,81?,82?,85?,86?,87?,90?,91?,94-/m0/s1
• InChIKey: ZOWGPVKEZCABQV-HHXNJUBQSA-N
• XLogP: 10.66
• TPSA: 414.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 45
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1970.17
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

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 methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[(Z)-1-[4-[4-[[9-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-4-oxononyl]amino]-4-oxobutoxy]phenyl]ethylideneamino]oxy-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?

The IUPAC name of methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[(Z)-1-[4-[4-[[9-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-4-oxononyl]amino]-4-oxobutoxy]phenyl]ethylideneamino]oxy-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate (CID 172943458) is methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[(Z)-1-[4-[4-[[9-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-4-oxononyl]amino]-4-oxobutoxy]phenyl]ethylideneamino]oxy-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate.

What is the SMILES notation for methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[(Z)-1-[4-[4-[[9-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-4-oxononyl]amino]-4-oxobutoxy]phenyl]ethylideneamino]oxy-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?

The canonical SMILES for methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[(Z)-1-[4-[4-[[9-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-4-oxononyl]amino]-4-oxobutoxy]phenyl]ethylideneamino]oxy-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate is COC(=O)CC1=C2/C(=C/CSSC(C)(C)CCC(=O)CCCO/N=C(/C)c3ccc(OCCCC(=O)NCCCC(=O)CCCCCN4C(=O)CC(C(C)(C)C)C4=O)cc3)[C@](O)(C#C/C=C\C#C[C@@H]2OC2OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(C)c4OC)C(C)O3)C(O)C2OC2CC(C)C(CC(C)=O)CO2)CC1=O.

What is the InChIKey of methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[(Z)-1-[4-[4-[[9-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-4-oxononyl]amino]-4-oxobutoxy]phenyl]ethylideneamino]oxy-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?

The InChIKey is ZOWGPVKEZCABQV-HHXNJUBQSA-N. The full InChI is InChI=1S/C94H129IN4O27S3/c1-52-45-74(118-51-61(52)46-53(2)100)124-86-81(109)79(98-126-75-49-68(103)87(59(8)120-75)128-89(112)76-54(3)78(95)84(55(4)83(76)115-15)125-90-82(110)85(116-16)80(108)58(7)122-90)57(6)121-91(86)123-70-30-21-17-18-22-38-94(113)50-69(104)65(47-73(107)114-14)77(70)66(94)37-44-127-129-93(12,13)39-36-63(102)29-25-43-119-97-56(5)60-32-34-64(35-33-60)117-42-26-31-71(105)96-40-24-28-62(101)27-20-19-23-41-99-72(106)48-67(88(99)111)92(9,10)11/h17-18,32-35,37,52,57-59,61,67-68,70,74-75,79-82,85-87,90-91,98,103,108-110,113H,19-20,23-29,31,36,39-51H2,1-16H3,(H,96,105)/b18-17-,66-37-,97-56-/t52?,57?,58?,59?,61?,67?,68?,70-,74?,75?,79?,80?,81?,82?,85?,86?,87?,90?,91?,94-/m0/s1.

What are the key properties of methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[(Z)-1-[4-[4-[[9-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-4-oxononyl]amino]-4-oxobutoxy]phenyl]ethylideneamino]oxy-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?

methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[(Z)-1-[4-[4-[[9-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-4-oxononyl]amino]-4-oxobutoxy]phenyl]ethylideneamino]oxy-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate has a molecular weight of 1970.17 g/mol, XLogP of 10.66, 45 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[(Z)-1-[4-[4-[[9-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-4-oxononyl]amino]-4-oxobutoxy]phenyl]ethylideneamino]oxy-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate is sourced from PubChem (CID 172943458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).