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-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

C61H76IN5O24S3 — CID 129046846

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-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-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(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC
InChIInChI=1S/C61H76IN5O24S3/c1-12-66(32(6)68)35-27-84-41(24-39(35)79-7)89-54-49(72)46(65-91-42-23-36(69)56(31(5)85-42)93-57(74)43-28(2)45(62)52(55(82-10)51(43)80-8)90-58-50(73)53(81-9)48(71)30(4)87-58)29(3)86-59(54)88-38-17-15-13-14-16-21-61(76)25-37(70)47(64-60(75)83-11)44(38)34(61)20-22-92-94-40-19-18-33(26-63-40)67(77)78/h13-14,18-20,26,29-31,35-36,38-39,41-42,46,48-50,53-54,56,58-59,65,69,71-73,76H,12,22-25,27H2,1-11H3,(H,64,75)/b14-13-,34-20+
InChIKeyLPEIOJWZVKYRJQ-CENDNWICSA-N
MW1486.39 g/mol
LogP3.54
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-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-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-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (PubChem CID 129046846) 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-[[(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-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-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-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
PubChem CID129046846
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-[[(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-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-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(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC
InChIInChI=1S/C61H76IN5O24S3/c1-12-66(32(6)68)35-27-84-41(24-39(35)79-7)89-54-49(72)46(65-91-42-23-36(69)56(31(5)85-42)93-57(74)43-28(2)45(62)52(55(82-10)51(43)80-8)90-58-50(73)53(81-9)48(71)30(4)87-58)29(3)86-59(54)88-38-17-15-13-14-16-21-61(76)25-37(70)47(64-60(75)83-11)44(38)34(61)20-22-92-94-40-19-18-33(26-63-40)67(77)78/h13-14,18-20,26,29-31,35-36,38-39,41-42,46,48-50,53-54,56,58-59,65,69,71-73,76H,12,22-25,27H2,1-11H3,(H,64,75)/b14-13-,34-20+
InChIKeyLPEIOJWZVKYRJQ-CENDNWICSA-N
XLogP3.54
TPSA372.75 Ų
H-Bond Donors7
H-Bond Acceptors29
Rotatable Bonds23
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001486.39
LogP ≤ 53.54
H-Bond Donors ≤ 57
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-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-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-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (CID 129046846) 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-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-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-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-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-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-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(OC5OC(C)C(O)C(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-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?
The InChIKey is LPEIOJWZVKYRJQ-CENDNWICSA-N. The full InChI is InChI=1S/C61H76IN5O24S3/c1-12-66(32(6)68)35-27-84-41(24-39(35)79-7)89-54-49(72)46(65-91-42-23-36(69)56(31(5)85-42)93-57(74)43-28(2)45(62)52(55(82-10)51(43)80-8)90-58-50(73)53(81-9)48(71)30(4)87-58)29(3)86-59(54)88-38-17-15-13-14-16-21-61(76)25-37(70)47(64-60(75)83-11)44(38)34(61)20-22-92-94-40-19-18-33(26-63-40)67(77)78/h13-14,18-20,26,29-31,35-36,38-39,41-42,46,48-50,53-54,56,58-59,65,69,71-73,76H,12,22-25,27H2,1-11H3,(H,64,75)/b14-13-,34-20+.
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-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-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-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate has a molecular weight of 1486.39 g/mol, XLogP of 3.54, 23 rotatable bonds, 7 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-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is sourced from PubChem (CID 129046846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).