S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z)-1-[(6E)-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-6-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-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

C61H76IN5O24S3 — CID 129074321

IUPACS-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z)-1-[(6E)-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-6-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-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
SMILESC#C/C=C\C#CC(OC1OC(C)C(NOC2CC(O)C(SC(=O)c3c(C)c(I)c(OC4OC5OC5C(OC)C4O)c(OC)c3OC)C(C)O2)C(O)C1OC1CC(OC)C(N(CC)C(C)=O)CO1)C1=C(NC(=O)OC)C(=O)CC(C)(O)/C1=C/CSSc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C61H76IN5O24S3/c1-13-15-16-17-18-37(43-33(61(7,75)25-36(70)46(43)64-60(74)82-12)21-22-92-94-39-20-19-32(26-63-39)67(76)77)86-58-52(87-40-24-38(78-8)34(27-83-40)66(14-2)31(6)68)47(71)45(29(4)85-58)65-91-41-23-35(69)55(30(5)84-41)93-56(73)42-28(3)44(62)50(53(81-11)49(42)79-9)88-57-48(72)51(80-10)54-59(89-54)90-57/h1,15-16,19-21,26,29-30,34-35,37-38,40-41,45,47-48,51-52,54-55,57-59,65,69,71-72,75H,14,22-25,27H2,2-12H3,(H,64,74)/b16-15-,33-21+
InChIKeyDYXOYMILAKICLT-NVEZTKMZSA-N
MW1486.39 g/mol
LogP4.15
Rot. Bonds24

About S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z)-1-[(6E)-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-6-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-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-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z)-1-[(6E)-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-6-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-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 129074321) has the molecular formula C61H76IN5O24S3 and a molecular weight of 1486.39 g/mol. Its IUPAC name is S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z)-1-[(6E)-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-6-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-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 NameS-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z)-1-[(6E)-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-6-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-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 CID129074321
Molecular FormulaC61H76IN5O24S3
Molecular Weight1486.39 g/mol
Exact Mass1485.31
IUPAC NameS-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z)-1-[(6E)-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-6-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-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
SMILESC#C/C=C\C#CC(OC1OC(C)C(NOC2CC(O)C(SC(=O)c3c(C)c(I)c(OC4OC5OC5C(OC)C4O)c(OC)c3OC)C(C)O2)C(O)C1OC1CC(OC)C(N(CC)C(C)=O)CO1)C1=C(NC(=O)OC)C(=O)CC(C)(O)/C1=C/CSSc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C61H76IN5O24S3/c1-13-15-16-17-18-37(43-33(61(7,75)25-36(70)46(43)64-60(74)82-12)21-22-92-94-39-20-19-32(26-63-39)67(76)77)86-58-52(87-40-24-38(78-8)34(27-83-40)66(14-2)31(6)68)47(71)45(29(4)85-58)65-91-41-23-35(69)55(30(5)84-41)93-56(73)42-28(3)44(62)50(53(81-11)49(42)79-9)88-57-48(72)51(80-10)54-59(89-54)90-57/h1,15-16,19-21,26,29-30,34-35,37-38,40-41,45,47-48,51-52,54-55,57-59,65,69,71-72,75H,14,22-25,27H2,2-12H3,(H,64,74)/b16-15-,33-21+
InChIKeyDYXOYMILAKICLT-NVEZTKMZSA-N
XLogP4.15
TPSA365.05 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds24
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001486.39
LogP ≤ 54.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z)-1-[(6E)-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-6-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z)-1-[(6E)-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-6-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-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-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z)-1-[(6E)-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-6-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-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 129074321) is S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z)-1-[(6E)-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-6-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-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-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z)-1-[(6E)-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-6-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-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-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z)-1-[(6E)-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-6-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-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 C#C/C=C\C#CC(OC1OC(C)C(NOC2CC(O)C(SC(=O)c3c(C)c(I)c(OC4OC5OC5C(OC)C4O)c(OC)c3OC)C(C)O2)C(O)C1OC1CC(OC)C(N(CC)C(C)=O)CO1)C1=C(NC(=O)OC)C(=O)CC(C)(O)/C1=C/CSSc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z)-1-[(6E)-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-6-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-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 DYXOYMILAKICLT-NVEZTKMZSA-N. The full InChI is InChI=1S/C61H76IN5O24S3/c1-13-15-16-17-18-37(43-33(61(7,75)25-36(70)46(43)64-60(74)82-12)21-22-92-94-39-20-19-32(26-63-39)67(76)77)86-58-52(87-40-24-38(78-8)34(27-83-40)66(14-2)31(6)68)47(71)45(29(4)85-58)65-91-41-23-35(69)55(30(5)84-41)93-56(73)42-28(3)44(62)50(53(81-11)49(42)79-9)88-57-48(72)51(80-10)54-59(89-54)90-57/h1,15-16,19-21,26,29-30,34-35,37-38,40-41,45,47-48,51-52,54-55,57-59,65,69,71-72,75H,14,22-25,27H2,2-12H3,(H,64,74)/b16-15-,33-21+.
What are the key properties of S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z)-1-[(6E)-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-6-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-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-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z)-1-[(6E)-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-6-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-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 1486.39 g/mol, XLogP of 4.15, 24 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[(Z)-1-[(6E)-5-hydroxy-2-(methoxycarbonylamino)-5-methyl-6-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-3-oxocyclohexen-1-yl]hept-4-en-2,6-diynoxy]-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 129074321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).