methyl 2-[(1R,4Z,8S,13E)-8-[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-3-(4-methoxy-5-propyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate

C57H76INO21S4 — CID 147266583

About methyl 2-[(1R,4Z,8S,13E)-8-[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-3-(4-methoxy-5-propyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate

methyl 2-[(1R,4Z,8S,13E)-8-[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-3-(4-methoxy-5-propyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate (PubChem CID 147266583) has the molecular formula C57H76INO21S4 and a molecular weight of 1366.39 g/mol. Its IUPAC name is methyl 2-[(1R,4Z,8S,13E)-8-[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-3-(4-methoxy-5-propyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,4Z,8S,13E)-8-[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-3-(4-methoxy-5-propyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate
• PubChem CID: 147266583
• Molecular Formula: C57H76INO21S4
• Molecular Weight: 1366.39 g/mol
• Exact Mass: 1365.28
• IUPAC Name: methyl 2-[(1R,4Z,8S,13E)-8-[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-3-(4-methoxy-5-propyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate
• SMILES: CCCC1COC(OC2C(O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(CC(=O)OC)=C3/C4=C\CSSSC)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/C57H76INO21S4/c1-12-17-31-26-73-39(24-37(31)68-6)78-51-46(64)44(28(3)75-56(51)77-36-18-15-13-14-16-20-57(67)25-35(61)32(22-38(62)69-7)42(36)33(57)19-21-82-84-81-11)59-80-40-23-34(60)53(30(5)74-40)83-54(66)41-27(2)43(58)49(52(72-10)48(41)70-8)79-55-47(65)50(71-9)45(63)29(4)76-55/h13-14,19,28-31,34,36-37,39-40,44-47,50-51,53,55-56,59-60,63-65,67H,12,17,21-26H2,1-11H3/b14-13-,33-19+/t28?,29?,30?,31?,34?,36-,37?,39?,40?,44?,45?,46?,47?,50?,51?,53?,55?,56?,57-/m0/s1
• InChIKey: CPPJLYIJELQTPJ-LXMNVVCNSA-N
• XLogP: 4.88
• TPSA: 284.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1366.39
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

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 methyl 2-[(1R,4Z,8S,13E)-8-[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-3-(4-methoxy-5-propyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?

The IUPAC name of methyl 2-[(1R,4Z,8S,13E)-8-[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-3-(4-methoxy-5-propyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate (CID 147266583) is methyl 2-[(1R,4Z,8S,13E)-8-[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-3-(4-methoxy-5-propyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-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,13E)-8-[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-3-(4-methoxy-5-propyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?

The canonical SMILES for methyl 2-[(1R,4Z,8S,13E)-8-[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-3-(4-methoxy-5-propyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate is CCCC1COC(OC2C(O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(CC(=O)OC)=C3/C4=C\CSSSC)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 methyl 2-[(1R,4Z,8S,13E)-8-[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-3-(4-methoxy-5-propyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?

The InChIKey is CPPJLYIJELQTPJ-LXMNVVCNSA-N. The full InChI is InChI=1S/C57H76INO21S4/c1-12-17-31-26-73-39(24-37(31)68-6)78-51-46(64)44(28(3)75-56(51)77-36-18-15-13-14-16-20-57(67)25-35(61)32(22-38(62)69-7)42(36)33(57)19-21-82-84-81-11)59-80-40-23-34(60)53(30(5)74-40)83-54(66)41-27(2)43(58)49(52(72-10)48(41)70-8)79-55-47(65)50(71-9)45(63)29(4)76-55/h13-14,19,28-31,34,36-37,39-40,44-47,50-51,53,55-56,59-60,63-65,67H,12,17,21-26H2,1-11H3/b14-13-,33-19+/t28?,29?,30?,31?,34?,36-,37?,39?,40?,44?,45?,46?,47?,50?,51?,53?,55?,56?,57-/m0/s1.

What are the key properties of methyl 2-[(1R,4Z,8S,13E)-8-[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-3-(4-methoxy-5-propyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?

methyl 2-[(1R,4Z,8S,13E)-8-[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-3-(4-methoxy-5-propyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate has a molecular weight of 1366.39 g/mol, XLogP of 4.88, 23 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,4Z,8S,13E)-8-[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-3-(4-methoxy-5-propyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate is sourced from PubChem (CID 147266583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).