methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]-3-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-13-[2-[[4-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate

C69H91IN4O23S3 — CID 172928720

About methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]-3-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-13-[2-[[4-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate

methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]-3-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-13-[2-[[4-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate (PubChem CID 172928720) has the molecular formula C69H91IN4O23S3 and a molecular weight of 1567.60 g/mol. Its IUPAC name is methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]-3-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-13-[2-[[4-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]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-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]-3-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-13-[2-[[4-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate
• PubChem CID: 172928720
• Molecular Formula: C69H91IN4O23S3
• Molecular Weight: 1567.60 g/mol
• Exact Mass: 1566.43
• IUPAC Name: methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]-3-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-13-[2-[[4-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate
• SMILES: CCN[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(CC(=O)OC)=C3/C4=C\CSSC(C)(C)CC(=O)N/N=C(\C)c3ccc(OC)cc3)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC
• InChI: InChI=1S/C69H91IN4O23S3/c1-15-71-43-33-90-50(30-47(43)85-10)95-62-57(80)55(74-97-51-29-44(75)64(38(6)91-51)99-65(82)52-34(2)54(70)60(63(89-14)59(52)87-12)96-66-58(81)61(88-13)56(79)37(5)93-66)36(4)92-67(62)94-46-20-18-16-17-19-26-69(83)31-45(76)41(28-49(78)86-11)53(46)42(69)25-27-98-100-68(7,8)32-48(77)73-72-35(3)39-21-23-40(84-9)24-22-39/h16-17,21-25,36-38,43-44,46-47,50-51,55-58,61-62,64,66-67,71,74-75,79-81,83H,15,27-33H2,1-14H3,(H,73,77)/b17-16-,42-25+,72-35+/t36-,37+,38-,43+,44+,46+,47+,50+,51+,55-,56+,57+,58-,61-,62-,64-,66+,67+,69+/m1/s1
• InChIKey: OKDOIKJGPVADNS-XXZGYAEXSA-N
• XLogP: 4.89
• TPSA: 347.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 28
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1567.60
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	8
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 methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]-3-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-13-[2-[[4-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]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-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]-3-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-13-[2-[[4-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate (CID 172928720) is methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]-3-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-13-[2-[[4-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]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-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]-3-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-13-[2-[[4-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]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-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]-3-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-13-[2-[[4-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate is CCN[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(CC(=O)OC)=C3/C4=C\CSSC(C)(C)CC(=O)N/N=C(\C)c3ccc(OC)cc3)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC.

What is the InChIKey of methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]-3-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-13-[2-[[4-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?

The InChIKey is OKDOIKJGPVADNS-XXZGYAEXSA-N. The full InChI is InChI=1S/C69H91IN4O23S3/c1-15-71-43-33-90-50(30-47(43)85-10)95-62-57(80)55(74-97-51-29-44(75)64(38(6)91-51)99-65(82)52-34(2)54(70)60(63(89-14)59(52)87-12)96-66-58(81)61(88-13)56(79)37(5)93-66)36(4)92-67(62)94-46-20-18-16-17-19-26-69(83)31-45(76)41(28-49(78)86-11)53(46)42(69)25-27-98-100-68(7,8)32-48(77)73-72-35(3)39-21-23-40(84-9)24-22-39/h16-17,21-25,36-38,43-44,46-47,50-51,55-58,61-62,64,66-67,71,74-75,79-81,83H,15,27-33H2,1-14H3,(H,73,77)/b17-16-,42-25+,72-35+/t36-,37+,38-,43+,44+,46+,47+,50+,51+,55-,56+,57+,58-,61-,62-,64-,66+,67+,69+/m1/s1.

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

methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]-3-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-13-[2-[[4-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate has a molecular weight of 1567.60 g/mol, XLogP of 4.89, 28 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]-3-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-13-[2-[[4-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate is sourced from PubChem (CID 172928720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).