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

C68H94IN5O24S3 — CID 118931475

IUPACS-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[2-methyl-5-[4-(methylcarbamoyl)piperidin-1-yl]-5-oxopentan-2-yl]disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]oxan-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]3C#C/C=C\C#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSC(C)(C)CCC(=O)N3CCC(C(=O)NC)CC3)OCC(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/C68H94IN5O24S3/c1-14-74(37(5)75)41-33-91-47(30-45(41)86-9)96-59-54(80)40(72-98-48-29-42(76)61(36(4)93-48)100-63(83)49-34(2)51(69)57(60(89-12)56(49)87-10)97-64-55(81)58(88-11)53(79)35(3)94-64)32-92-65(59)95-44-19-17-15-16-18-24-68(85)31-43(77)52(71-66(84)90-13)50(44)39(68)23-28-99-101-67(6,7)25-20-46(78)73-26-21-38(22-27-73)62(82)70-8/h15-16,23,35-36,38,40-42,44-45,47-48,53-55,58-59,61,64-65,72,76,79-81,85H,14,20-22,25-33H2,1-13H3,(H,70,82)(H,71,84)/b16-15-,39-23+/t35?,36?,40?,41?,42?,44-,45?,47?,48?,53?,54?,55?,58?,59?,61?,64?,65?,68-/m0/s1
InChIKeyQTEJAHBAGZOPOJ-BWHVARKSSA-N
MW1588.62 g/mol
LogP3.33
Rot. Bonds26

About S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[2-methyl-5-[4-(methylcarbamoyl)piperidin-1-yl]-5-oxopentan-2-yl]disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]oxan-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,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[2-methyl-5-[4-(methylcarbamoyl)piperidin-1-yl]-5-oxopentan-2-yl]disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]oxan-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 118931475) has the molecular formula C68H94IN5O24S3 and a molecular weight of 1588.62 g/mol. Its IUPAC name is S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[2-methyl-5-[4-(methylcarbamoyl)piperidin-1-yl]-5-oxopentan-2-yl]disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]oxan-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,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[2-methyl-5-[4-(methylcarbamoyl)piperidin-1-yl]-5-oxopentan-2-yl]disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]oxan-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 CID118931475
Molecular FormulaC68H94IN5O24S3
Molecular Weight1588.62 g/mol
Exact Mass1587.45
IUPAC NameS-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[2-methyl-5-[4-(methylcarbamoyl)piperidin-1-yl]-5-oxopentan-2-yl]disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]oxan-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]3C#C/C=C\C#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSC(C)(C)CCC(=O)N3CCC(C(=O)NC)CC3)OCC(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/C68H94IN5O24S3/c1-14-74(37(5)75)41-33-91-47(30-45(41)86-9)96-59-54(80)40(72-98-48-29-42(76)61(36(4)93-48)100-63(83)49-34(2)51(69)57(60(89-12)56(49)87-10)97-64-55(81)58(88-11)53(79)35(3)94-64)32-92-65(59)95-44-19-17-15-16-18-24-68(85)31-43(77)52(71-66(84)90-13)50(44)39(68)23-28-99-101-67(6,7)25-20-46(78)73-26-21-38(22-27-73)62(82)70-8/h15-16,23,35-36,38,40-42,44-45,47-48,53-55,58-59,61,64-65,72,76,79-81,85H,14,20-22,25-33H2,1-13H3,(H,70,82)(H,71,84)/b16-15-,39-23+/t35?,36?,40?,41?,42?,44-,45?,47?,48?,53?,54?,55?,58?,59?,61?,64?,65?,68-/m0/s1
InChIKeyQTEJAHBAGZOPOJ-BWHVARKSSA-N
XLogP3.33
TPSA366.13 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds26
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001588.62
LogP ≤ 53.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

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'}

Analyze S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[2-methyl-5-[4-(methylcarbamoyl)piperidin-1-yl]-5-oxopentan-2-yl]disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]oxan-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,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[2-methyl-5-[4-(methylcarbamoyl)piperidin-1-yl]-5-oxopentan-2-yl]disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]oxan-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,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[2-methyl-5-[4-(methylcarbamoyl)piperidin-1-yl]-5-oxopentan-2-yl]disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]oxan-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 118931475) is S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[2-methyl-5-[4-(methylcarbamoyl)piperidin-1-yl]-5-oxopentan-2-yl]disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]oxan-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,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[2-methyl-5-[4-(methylcarbamoyl)piperidin-1-yl]-5-oxopentan-2-yl]disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]oxan-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,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[2-methyl-5-[4-(methylcarbamoyl)piperidin-1-yl]-5-oxopentan-2-yl]disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]oxan-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]3C#C/C=C\C#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSC(C)(C)CCC(=O)N3CCC(C(=O)NC)CC3)OCC(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,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[2-methyl-5-[4-(methylcarbamoyl)piperidin-1-yl]-5-oxopentan-2-yl]disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]oxan-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 QTEJAHBAGZOPOJ-BWHVARKSSA-N. The full InChI is InChI=1S/C68H94IN5O24S3/c1-14-74(37(5)75)41-33-91-47(30-45(41)86-9)96-59-54(80)40(72-98-48-29-42(76)61(36(4)93-48)100-63(83)49-34(2)51(69)57(60(89-12)56(49)87-10)97-64-55(81)58(88-11)53(79)35(3)94-64)32-92-65(59)95-44-19-17-15-16-18-24-68(85)31-43(77)52(71-66(84)90-13)50(44)39(68)23-28-99-101-67(6,7)25-20-46(78)73-26-21-38(22-27-73)62(82)70-8/h15-16,23,35-36,38,40-42,44-45,47-48,53-55,58-59,61,64-65,72,76,79-81,85H,14,20-22,25-33H2,1-13H3,(H,70,82)(H,71,84)/b16-15-,39-23+/t35?,36?,40?,41?,42?,44-,45?,47?,48?,53?,54?,55?,58?,59?,61?,64?,65?,68-/m0/s1.
What are the key properties of S-[6-[[5-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[2-methyl-5-[4-(methylcarbamoyl)piperidin-1-yl]-5-oxopentan-2-yl]disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]oxan-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,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[2-methyl-5-[4-(methylcarbamoyl)piperidin-1-yl]-5-oxopentan-2-yl]disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]oxan-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 1588.62 g/mol, XLogP of 3.33, 26 rotatable bonds, 8 hydrogen bond donors, and 28 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,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[2-methyl-5-[4-(methylcarbamoyl)piperidin-1-yl]-5-oxopentan-2-yl]disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]oxan-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 118931475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).