S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,3Z,11E)-7-hydroxy-10-(methoxycarbonylamino)-11-[2-[(2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-9-oxo-2-bicyclo[5.3.1]undeca-1(10),3-dien-5-ynyl]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

C59H82IN3O23S3 — CID 89390572

IUPACS-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,3Z,11E)-7-hydroxy-10-(methoxycarbonylamino)-11-[2-[(2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-9-oxo-2-bicyclo[5.3.1]undeca-1(10),3-dien-5-ynyl]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(O[C@H]3/C=C\C#CC4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSC(C)(C)CC=O)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/C59H82IN3O23S3/c1-14-63(31(6)65)33-26-79-38(24-37(33)74-9)84-51-46(69)43(28(3)81-56(51)83-36-17-15-16-19-59(73)25-35(67)44(61-57(72)78-13)41(36)32(59)18-22-87-89-58(7,8)20-21-64)62-86-39-23-34(66)53(30(5)80-39)88-54(71)40-27(2)42(60)49(52(77-12)48(40)75-10)85-55-47(70)50(76-11)45(68)29(4)82-55/h15,17-18,21,28-30,33-34,36-39,43,45-47,50-51,53,55-56,62,66,68-70,73H,14,20,22-26H2,1-13H3,(H,61,72)/b17-15-,32-18+/t28?,29?,30?,33?,34?,36-,37?,38?,39?,43?,45?,46?,47?,50?,51?,53?,55?,56?,59?/m0/s1
InChIKeyDLXIMNAZXPVHBF-KOLQYPNOSA-N
MW1424.41 g/mol
LogP3.54
Rot. Bonds24

About S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,3Z,11E)-7-hydroxy-10-(methoxycarbonylamino)-11-[2-[(2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-9-oxo-2-bicyclo[5.3.1]undeca-1(10),3-dien-5-ynyl]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-[[(2S,3Z,11E)-7-hydroxy-10-(methoxycarbonylamino)-11-[2-[(2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-9-oxo-2-bicyclo[5.3.1]undeca-1(10),3-dien-5-ynyl]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 89390572) has the molecular formula C59H82IN3O23S3 and a molecular weight of 1424.41 g/mol. Its IUPAC name is S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,3Z,11E)-7-hydroxy-10-(methoxycarbonylamino)-11-[2-[(2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-9-oxo-2-bicyclo[5.3.1]undeca-1(10),3-dien-5-ynyl]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-[[(2S,3Z,11E)-7-hydroxy-10-(methoxycarbonylamino)-11-[2-[(2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-9-oxo-2-bicyclo[5.3.1]undeca-1(10),3-dien-5-ynyl]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 CID89390572
Molecular FormulaC59H82IN3O23S3
Molecular Weight1424.41 g/mol
Exact Mass1423.35
IUPAC NameS-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,3Z,11E)-7-hydroxy-10-(methoxycarbonylamino)-11-[2-[(2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-9-oxo-2-bicyclo[5.3.1]undeca-1(10),3-dien-5-ynyl]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(O[C@H]3/C=C\C#CC4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSC(C)(C)CC=O)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/C59H82IN3O23S3/c1-14-63(31(6)65)33-26-79-38(24-37(33)74-9)84-51-46(69)43(28(3)81-56(51)83-36-17-15-16-19-59(73)25-35(67)44(61-57(72)78-13)41(36)32(59)18-22-87-89-58(7,8)20-21-64)62-86-39-23-34(66)53(30(5)80-39)88-54(71)40-27(2)42(60)49(52(77-12)48(40)75-10)85-55-47(70)50(76-11)45(68)29(4)82-55/h15,17-18,21,28-30,33-34,36-39,43,45-47,50-51,53,55-56,62,66,68-70,73H,14,20,22-26H2,1-13H3,(H,61,72)/b17-15-,32-18+/t28?,29?,30?,33?,34?,36-,37?,38?,39?,43?,45?,46?,47?,50?,51?,53?,55?,56?,59?/m0/s1
InChIKeyDLXIMNAZXPVHBF-KOLQYPNOSA-N
XLogP3.54
TPSA333.79 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds24
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001424.41
LogP ≤ 53.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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'}

Analyze S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,3Z,11E)-7-hydroxy-10-(methoxycarbonylamino)-11-[2-[(2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-9-oxo-2-bicyclo[5.3.1]undeca-1(10),3-dien-5-ynyl]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

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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-[[(2S,3Z,11E)-7-hydroxy-10-(methoxycarbonylamino)-11-[2-[(2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-9-oxo-2-bicyclo[5.3.1]undeca-1(10),3-dien-5-ynyl]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-[[(2S,3Z,11E)-7-hydroxy-10-(methoxycarbonylamino)-11-[2-[(2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-9-oxo-2-bicyclo[5.3.1]undeca-1(10),3-dien-5-ynyl]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 89390572) is S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,3Z,11E)-7-hydroxy-10-(methoxycarbonylamino)-11-[2-[(2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-9-oxo-2-bicyclo[5.3.1]undeca-1(10),3-dien-5-ynyl]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-[[(2S,3Z,11E)-7-hydroxy-10-(methoxycarbonylamino)-11-[2-[(2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-9-oxo-2-bicyclo[5.3.1]undeca-1(10),3-dien-5-ynyl]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-[[(2S,3Z,11E)-7-hydroxy-10-(methoxycarbonylamino)-11-[2-[(2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-9-oxo-2-bicyclo[5.3.1]undeca-1(10),3-dien-5-ynyl]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(O[C@H]3/C=C\C#CC4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSC(C)(C)CC=O)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-[[(2S,3Z,11E)-7-hydroxy-10-(methoxycarbonylamino)-11-[2-[(2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-9-oxo-2-bicyclo[5.3.1]undeca-1(10),3-dien-5-ynyl]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 DLXIMNAZXPVHBF-KOLQYPNOSA-N. The full InChI is InChI=1S/C59H82IN3O23S3/c1-14-63(31(6)65)33-26-79-38(24-37(33)74-9)84-51-46(69)43(28(3)81-56(51)83-36-17-15-16-19-59(73)25-35(67)44(61-57(72)78-13)41(36)32(59)18-22-87-89-58(7,8)20-21-64)62-86-39-23-34(66)53(30(5)80-39)88-54(71)40-27(2)42(60)49(52(77-12)48(40)75-10)85-55-47(70)50(76-11)45(68)29(4)82-55/h15,17-18,21,28-30,33-34,36-39,43,45-47,50-51,53,55-56,62,66,68-70,73H,14,20,22-26H2,1-13H3,(H,61,72)/b17-15-,32-18+/t28?,29?,30?,33?,34?,36-,37?,38?,39?,43?,45?,46?,47?,50?,51?,53?,55?,56?,59?/m0/s1.
What are the key properties of S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,3Z,11E)-7-hydroxy-10-(methoxycarbonylamino)-11-[2-[(2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-9-oxo-2-bicyclo[5.3.1]undeca-1(10),3-dien-5-ynyl]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-[[(2S,3Z,11E)-7-hydroxy-10-(methoxycarbonylamino)-11-[2-[(2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-9-oxo-2-bicyclo[5.3.1]undeca-1(10),3-dien-5-ynyl]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 1424.41 g/mol, XLogP of 3.54, 24 rotatable bonds, 7 hydrogen bond donors, and 27 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-[[(2S,3Z,11E)-7-hydroxy-10-(methoxycarbonylamino)-11-[2-[(2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-9-oxo-2-bicyclo[5.3.1]undeca-1(10),3-dien-5-ynyl]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 89390572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).