S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(5Z,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]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

C60H72IN5O24S3 — CID 129074301

IUPACS-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(5Z,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]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
SMILESCCN(C(C)=O)C1COC(OC2C(OC3C#C/C=C\C#CC4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSc3ccc([N+](=O)[O-])cn3)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC6OC6C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC
InChIInChI=1S/C60H72IN5O24S3/c1-11-65(30(5)67)33-26-82-39(23-37(33)77-6)86-51-46(70)44(64-90-40-22-34(68)54(29(4)83-40)92-55(72)41-27(2)43(61)49(52(80-9)48(41)78-7)87-56-47(71)50(79-8)53-58(88-53)89-56)28(3)84-57(51)85-36-16-14-12-13-15-20-60(74)24-35(69)45(63-59(73)81-10)42(36)32(60)19-21-91-93-38-18-17-31(25-62-38)66(75)76/h12-13,17-19,25,28-29,33-34,36-37,39-40,44,46-47,50-51,53-54,56-58,64,68,70-71,74H,11,21-24,26H2,1-10H3,(H,63,73)/b13-12-,32-19+
InChIKeyQHERYCBJIXKOID-CRAKUBJBSA-N
MW1470.35 g/mol
LogP3.52
Rot. Bonds23

About S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(5Z,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]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-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(5Z,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]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 129074301) has the molecular formula C60H72IN5O24S3 and a molecular weight of 1470.35 g/mol. Its IUPAC name is S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(5Z,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]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 NameS-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(5Z,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]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 CID129074301
Molecular FormulaC60H72IN5O24S3
Molecular Weight1470.35 g/mol
Exact Mass1469.28
IUPAC NameS-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(5Z,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]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
SMILESCCN(C(C)=O)C1COC(OC2C(OC3C#C/C=C\C#CC4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSc3ccc([N+](=O)[O-])cn3)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC6OC6C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC
InChIInChI=1S/C60H72IN5O24S3/c1-11-65(30(5)67)33-26-82-39(23-37(33)77-6)86-51-46(70)44(64-90-40-22-34(68)54(29(4)83-40)92-55(72)41-27(2)43(61)49(52(80-9)48(41)78-7)87-56-47(71)50(79-8)53-58(88-53)89-56)28(3)84-57(51)85-36-16-14-12-13-15-20-60(74)24-35(69)45(63-59(73)81-10)42(36)32(60)19-21-91-93-38-18-17-31(25-62-38)66(75)76/h12-13,17-19,25,28-29,33-34,36-37,39-40,44,46-47,50-51,53-54,56-58,64,68,70-71,74H,11,21-24,26H2,1-10H3,(H,63,73)/b13-12-,32-19+
InChIKeyQHERYCBJIXKOID-CRAKUBJBSA-N
XLogP3.52
TPSA365.05 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds23
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001470.35
LogP ≤ 53.52
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-[[(5Z,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]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 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-[[(5Z,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]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-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(5Z,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]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 129074301) is S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(5Z,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]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-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(5Z,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]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-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(5Z,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]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 CCN(C(C)=O)C1COC(OC2C(OC3C#C/C=C\C#CC4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSc3ccc([N+](=O)[O-])cn3)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-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(5Z,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]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 QHERYCBJIXKOID-CRAKUBJBSA-N. The full InChI is InChI=1S/C60H72IN5O24S3/c1-11-65(30(5)67)33-26-82-39(23-37(33)77-6)86-51-46(70)44(64-90-40-22-34(68)54(29(4)83-40)92-55(72)41-27(2)43(61)49(52(80-9)48(41)78-7)87-56-47(71)50(79-8)53-58(88-53)89-56)28(3)84-57(51)85-36-16-14-12-13-15-20-60(74)24-35(69)45(63-59(73)81-10)42(36)32(60)19-21-91-93-38-18-17-31(25-62-38)66(75)76/h12-13,17-19,25,28-29,33-34,36-37,39-40,44,46-47,50-51,53-54,56-58,64,68,70-71,74H,11,21-24,26H2,1-10H3,(H,63,73)/b13-12-,32-19+.
What are the key properties of S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(5Z,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]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-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(5Z,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]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 1470.35 g/mol, XLogP of 3.52, 23 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-[[(5Z,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[(5-nitro-2-pyridinyl)disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]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 129074301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).