S-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(2,4-dihydroxy-1,3-dimethoxypentoxy)-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

C69H104IN5O27S3 — CID 131981592

IUPACS-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(2,4-dihydroxy-1,3-dimethoxypentoxy)-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
SMILESCCN(C(=O)CN)C1COCC(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)CC(=O)NCCOCCOCCOCCO)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC(OC)C(O)C(OC)C(C)O)c(OC)c4OC)C(C)O3)C2O)C1OC
InChIInChI=1S/C69H104IN5O27S3/c1-14-75(48(81)34-71)42-35-96-36-46(58(42)88-9)99-61-55(82)53(74-102-49-31-43(78)63(40(5)97-49)104-64(84)50-37(2)52(70)60(62(90-11)59(50)89-10)101-65(91-12)56(83)57(87-8)38(3)77)39(4)98-66(61)100-45-19-17-15-16-18-21-69(86)32-44(79)54(73-67(85)92-13)51(45)41(69)20-30-103-105-68(6,7)33-47(80)72-22-24-93-26-28-95-29-27-94-25-23-76/h15-16,20,38-40,42-43,45-46,49,51,53-58,61,63,65-66,74,76-78,82-83,86H,14,22-36,71H2,1-13H3,(H,72,80)(H,73,85)/b16-15-,41-20+/t38?,39?,40?,42?,43?,45-,46?,49?,51?,53?,54?,55?,56?,57?,58?,61?,63?,65?,66?,69-/m0/s1
InChIKeyJHWIKBDHGQCHCY-JJDGMFQKSA-N
MW1658.70 g/mol
LogP1.07
Rot. Bonds40

About S-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(2,4-dihydroxy-1,3-dimethoxypentoxy)-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

S-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(2,4-dihydroxy-1,3-dimethoxypentoxy)-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (PubChem CID 131981592) has the molecular formula C69H104IN5O27S3 and a molecular weight of 1658.70 g/mol. Its IUPAC name is S-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(2,4-dihydroxy-1,3-dimethoxypentoxy)-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(2,4-dihydroxy-1,3-dimethoxypentoxy)-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
PubChem CID131981592
Molecular FormulaC69H104IN5O27S3
Molecular Weight1658.70 g/mol
Exact Mass1657.51
IUPAC NameS-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(2,4-dihydroxy-1,3-dimethoxypentoxy)-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
SMILESCCN(C(=O)CN)C1COCC(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)CC(=O)NCCOCCOCCOCCO)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC(OC)C(O)C(OC)C(C)O)c(OC)c4OC)C(C)O3)C2O)C1OC
InChIInChI=1S/C69H104IN5O27S3/c1-14-75(48(81)34-71)42-35-96-36-46(58(42)88-9)99-61-55(82)53(74-102-49-31-43(78)63(40(5)97-49)104-64(84)50-37(2)52(70)60(62(90-11)59(50)89-10)101-65(91-12)56(83)57(87-8)38(3)77)39(4)98-66(61)100-45-19-17-15-16-18-21-69(86)32-44(79)54(73-67(85)92-13)51(45)41(69)20-30-103-105-68(6,7)33-47(80)72-22-24-93-26-28-95-29-27-94-25-23-76/h15-16,20,38-40,42-43,45-46,49,51,53-58,61,63,65-66,74,76-78,82-83,86H,14,22-36,71H2,1-13H3,(H,72,80)(H,73,85)/b16-15-,41-20+/t38?,39?,40?,42?,43?,45-,46?,49?,51?,53?,54?,55?,56?,57?,58?,61?,63?,65?,66?,69-/m0/s1
InChIKeyJHWIKBDHGQCHCY-JJDGMFQKSA-N
XLogP1.07
TPSA419.76 Ų
H-Bond Donors10
H-Bond Acceptors32
Rotatable Bonds40
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001658.70
LogP ≤ 51.07
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze S-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(2,4-dihydroxy-1,3-dimethoxypentoxy)-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-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(2,4-dihydroxy-1,3-dimethoxypentoxy)-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?
The IUPAC name of S-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(2,4-dihydroxy-1,3-dimethoxypentoxy)-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (CID 131981592) is S-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(2,4-dihydroxy-1,3-dimethoxypentoxy)-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.
What is the SMILES notation for S-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(2,4-dihydroxy-1,3-dimethoxypentoxy)-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?
The canonical SMILES for S-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(2,4-dihydroxy-1,3-dimethoxypentoxy)-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is CCN(C(=O)CN)C1COCC(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)CC(=O)NCCOCCOCCOCCO)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC(OC)C(O)C(OC)C(C)O)c(OC)c4OC)C(C)O3)C2O)C1OC.
What is the InChIKey of S-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(2,4-dihydroxy-1,3-dimethoxypentoxy)-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?
The InChIKey is JHWIKBDHGQCHCY-JJDGMFQKSA-N. The full InChI is InChI=1S/C69H104IN5O27S3/c1-14-75(48(81)34-71)42-35-96-36-46(58(42)88-9)99-61-55(82)53(74-102-49-31-43(78)63(40(5)97-49)104-64(84)50-37(2)52(70)60(62(90-11)59(50)89-10)101-65(91-12)56(83)57(87-8)38(3)77)39(4)98-66(61)100-45-19-17-15-16-18-21-69(86)32-44(79)54(73-67(85)92-13)51(45)41(69)20-30-103-105-68(6,7)33-47(80)72-22-24-93-26-28-95-29-27-94-25-23-76/h15-16,20,38-40,42-43,45-46,49,51,53-58,61,63,65-66,74,76-78,82-83,86H,14,22-36,71H2,1-13H3,(H,72,80)(H,73,85)/b16-15-,41-20+/t38?,39?,40?,42?,43?,45-,46?,49?,51?,53?,54?,55?,56?,57?,58?,61?,63?,65?,66?,69-/m0/s1.
What are the key properties of S-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(2,4-dihydroxy-1,3-dimethoxypentoxy)-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?
S-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(2,4-dihydroxy-1,3-dimethoxypentoxy)-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate has a molecular weight of 1658.70 g/mol, XLogP of 1.07, 40 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-[[5-[5-[(2-aminoacetyl)-ethylamino]-4-methoxyoxan-3-yl]oxy-4-hydroxy-6-[[(2R,5Z,9S,13E)-9-hydroxy-13-[2-[[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]tridec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(2,4-dihydroxy-1,3-dimethoxypentoxy)-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is sourced from PubChem (CID 131981592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).