S-[6-[[6-[[(2S,5Z,9R,13E)-13-[2-[(4-amino-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-5-[4-methoxy-5-[1-(methylamino)-2-oxopropyl]oxan-2-yl]oxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(4-hydroxy-5-methoxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl)oxy]-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

C60H79IN4O23S3 — CID 154989644

About S-[6-[[6-[[(2S,5Z,9R,13E)-13-[2-[(4-amino-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-5-[4-methoxy-5-[1-(methylamino)-2-oxopropyl]oxan-2-yl]oxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(4-hydroxy-5-methoxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl)oxy]-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

S-[6-[[6-[[(2S,5Z,9R,13E)-13-[2-[(4-amino-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-5-[4-methoxy-5-[1-(methylamino)-2-oxopropyl]oxan-2-yl]oxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(4-hydroxy-5-methoxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl)oxy]-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (PubChem CID 154989644) has the molecular formula C60H79IN4O23S3 and a molecular weight of 1447.40 g/mol. Its IUPAC name is S-[6-[[6-[[(2S,5Z,9R,13E)-13-[2-[(4-amino-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-5-[4-methoxy-5-[1-(methylamino)-2-oxopropyl]oxan-2-yl]oxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(4-hydroxy-5-methoxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl)oxy]-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.

Molecular Properties

• Compound Name: S-[6-[[6-[[(2S,5Z,9R,13E)-13-[2-[(4-amino-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-5-[4-methoxy-5-[1-(methylamino)-2-oxopropyl]oxan-2-yl]oxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(4-hydroxy-5-methoxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl)oxy]-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
• PubChem CID: 154989644
• Molecular Formula: C60H79IN4O23S3
• Molecular Weight: 1447.40 g/mol
• Exact Mass: 1446.33
• IUPAC Name: S-[6-[[6-[[(2S,5Z,9R,13E)-13-[2-[(4-amino-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-5-[4-methoxy-5-[1-(methylamino)-2-oxopropyl]oxan-2-yl]oxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(4-hydroxy-5-methoxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl)oxy]-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
• SMILES: CNC(C(C)=O)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(N)=O)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC6OC6C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC
• InChI: InChI=1S/C60H79IN4O23S3/c1-26-39(47(76-9)51(78-11)48(41(26)61)85-55-46(71)49(77-10)52-57(86-52)87-55)54(72)90-53-29(4)81-38(21-32(53)67)88-65-43-28(3)82-56(50(45(43)70)84-37-22-35(75-8)30(25-80-37)42(63-7)27(2)66)83-34-17-15-13-14-16-19-60(74)23-33(68)44(64-58(73)79-12)40(34)31(60)18-20-89-91-59(5,6)24-36(62)69/h13-14,18,28-30,32,34-35,37-38,42-43,45-46,49-50,52-53,55-57,63,65,67,70-71,74H,20-25H2,1-12H3,(H2,62,69)(H,64,73)/b14-13-,31-18+/t28?,29?,30?,32?,34-,35?,37?,38?,42?,43?,45?,46?,49?,50?,52?,53?,55?,56?,57?,60-/m0/s1
• InChIKey: KWDDVBILVFTGJB-DYWYUEFSSA-N
• XLogP: 2.36
• TPSA: 360.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1447.40
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

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-[[6-[[(2S,5Z,9R,13E)-13-[2-[(4-amino-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-5-[4-methoxy-5-[1-(methylamino)-2-oxopropyl]oxan-2-yl]oxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(4-hydroxy-5-methoxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl)oxy]-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The IUPAC name of S-[6-[[6-[[(2S,5Z,9R,13E)-13-[2-[(4-amino-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-5-[4-methoxy-5-[1-(methylamino)-2-oxopropyl]oxan-2-yl]oxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(4-hydroxy-5-methoxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl)oxy]-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (CID 154989644) is S-[6-[[6-[[(2S,5Z,9R,13E)-13-[2-[(4-amino-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-5-[4-methoxy-5-[1-(methylamino)-2-oxopropyl]oxan-2-yl]oxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(4-hydroxy-5-methoxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl)oxy]-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.

What is the SMILES notation for S-[6-[[6-[[(2S,5Z,9R,13E)-13-[2-[(4-amino-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-5-[4-methoxy-5-[1-(methylamino)-2-oxopropyl]oxan-2-yl]oxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(4-hydroxy-5-methoxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl)oxy]-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The canonical SMILES for S-[6-[[6-[[(2S,5Z,9R,13E)-13-[2-[(4-amino-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-5-[4-methoxy-5-[1-(methylamino)-2-oxopropyl]oxan-2-yl]oxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(4-hydroxy-5-methoxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl)oxy]-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is CNC(C(C)=O)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(N)=O)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC6OC6C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC.

What is the InChIKey of S-[6-[[6-[[(2S,5Z,9R,13E)-13-[2-[(4-amino-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-5-[4-methoxy-5-[1-(methylamino)-2-oxopropyl]oxan-2-yl]oxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(4-hydroxy-5-methoxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl)oxy]-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The InChIKey is KWDDVBILVFTGJB-DYWYUEFSSA-N. The full InChI is InChI=1S/C60H79IN4O23S3/c1-26-39(47(76-9)51(78-11)48(41(26)61)85-55-46(71)49(77-10)52-57(86-52)87-55)54(72)90-53-29(4)81-38(21-32(53)67)88-65-43-28(3)82-56(50(45(43)70)84-37-22-35(75-8)30(25-80-37)42(63-7)27(2)66)83-34-17-15-13-14-16-19-60(74)23-33(68)44(64-58(73)79-12)40(34)31(60)18-20-89-91-59(5,6)24-36(62)69/h13-14,18,28-30,32,34-35,37-38,42-43,45-46,49-50,52-53,55-57,63,65,67,70-71,74H,20-25H2,1-12H3,(H2,62,69)(H,64,73)/b14-13-,31-18+/t28?,29?,30?,32?,34-,35?,37?,38?,42?,43?,45?,46?,49?,50?,52?,53?,55?,56?,57?,60-/m0/s1.

What are the key properties of S-[6-[[6-[[(2S,5Z,9R,13E)-13-[2-[(4-amino-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-5-[4-methoxy-5-[1-(methylamino)-2-oxopropyl]oxan-2-yl]oxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(4-hydroxy-5-methoxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl)oxy]-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

S-[6-[[6-[[(2S,5Z,9R,13E)-13-[2-[(4-amino-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-5-[4-methoxy-5-[1-(methylamino)-2-oxopropyl]oxan-2-yl]oxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(4-hydroxy-5-methoxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl)oxy]-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate has a molecular weight of 1447.40 g/mol, XLogP of 2.36, 25 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for S-[6-[[6-[[(2S,5Z,9R,13E)-13-[2-[(4-amino-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-5-[4-methoxy-5-[1-(methylamino)-2-oxopropyl]oxan-2-yl]oxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(4-hydroxy-5-methoxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl)oxy]-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is sourced from PubChem (CID 154989644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).