[5-[[3-[3-[4-[[3-[3-[[4-[3-(benzenesulfonyl)propanoyl]benzoyl]amino]-2,2-dimethylbut-3-enoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3-[(5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl)oxymethyl]-5-[[(11S)-5-methoxy-2-oxo-14-thia-1,10-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] sulfate

C93H105N9O24S4 — CID 158397874

IUPAC[5-[[3-[3-[4-[[3-[3-[[4-[3-(benzenesulfonyl)propanoyl]benzoyl]amino]-2,2-dimethylbut-3-enoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3-[(5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl)oxymethyl]-5-[[(11S)-5-methoxy-2-oxo-14-thia-1,10-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] sulfate
SMILESC=C(NC(=O)c1ccc(C(=O)CCS(=O)(=O)c2ccccc2)cc1)C(C)(C)COCC(C)(C)COCc1cn(CC(C)(C)COCC(C)(C)CNC(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(OS(=O)(=O)Oc3cc(COc4cc5c(cc4OC)C(=O)N4Cc6ccsc6C[C@H]4N=C5)cc(COc4cc5c(cc4OC)C(=O)N4Cc6ccsc6CC4C=N5)c3)c2)nn1
InChIInChI=1S/C93H105N9O24S4/c1-55(97-86(109)59-19-17-58(18-20-59)71(104)25-28-129(112,113)67-15-13-12-14-16-67)93(8,9)54-120-53-92(6,7)52-118-47-64-43-100(99-98-64)49-91(4,5)51-119-50-90(2,3)48-96-85(108)60-21-22-72(123-89-84(107)83(106)82(105)78(44-103)124-89)77(32-60)126-130(114,115)125-66-30-56(45-121-75-33-63-39-95-81-38-80-62(24-27-128-80)42-102(81)87(110)68(63)35-73(75)116-10)29-57(31-66)46-122-76-37-70-69(36-74(76)117-11)88(111)101-41-61-23-26-127-79(61)34-65(101)40-94-70/h12-24,26-27,29-33,35-37,39-40,43,65,78,81-84,89,103,105-107H,1,25,28,34,38,41-42,44-54H2,2-11H3,(H,96,108)(H,97,109)/t65?,78-,81+,82+,83+,84-,89-/m1/s1
InChIKeyGXSUBONNRPOLDM-DOJQUHFQSA-N
MW1861.17 g/mol
LogP10.77
Rot. Bonds40

About [5-[[3-[3-[4-[[3-[3-[[4-[3-(benzenesulfonyl)propanoyl]benzoyl]amino]-2,2-dimethylbut-3-enoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3-[(5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl)oxymethyl]-5-[[(11S)-5-methoxy-2-oxo-14-thia-1,10-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] sulfate

[5-[[3-[3-[4-[[3-[3-[[4-[3-(benzenesulfonyl)propanoyl]benzoyl]amino]-2,2-dimethylbut-3-enoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3-[(5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl)oxymethyl]-5-[[(11S)-5-methoxy-2-oxo-14-thia-1,10-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] sulfate (PubChem CID 158397874) has the molecular formula C93H105N9O24S4 and a molecular weight of 1861.17 g/mol. Its IUPAC name is [5-[[3-[3-[4-[[3-[3-[[4-[3-(benzenesulfonyl)propanoyl]benzoyl]amino]-2,2-dimethylbut-3-enoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3-[(5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl)oxymethyl]-5-[[(11S)-5-methoxy-2-oxo-14-thia-1,10-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] sulfate.

Molecular Properties

Compound Name[5-[[3-[3-[4-[[3-[3-[[4-[3-(benzenesulfonyl)propanoyl]benzoyl]amino]-2,2-dimethylbut-3-enoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3-[(5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl)oxymethyl]-5-[[(11S)-5-methoxy-2-oxo-14-thia-1,10-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] sulfate
PubChem CID158397874
Molecular FormulaC93H105N9O24S4
Molecular Weight1861.17 g/mol
Exact Mass1859.62
IUPAC Name[5-[[3-[3-[4-[[3-[3-[[4-[3-(benzenesulfonyl)propanoyl]benzoyl]amino]-2,2-dimethylbut-3-enoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3-[(5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl)oxymethyl]-5-[[(11S)-5-methoxy-2-oxo-14-thia-1,10-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] sulfate
SMILESC=C(NC(=O)c1ccc(C(=O)CCS(=O)(=O)c2ccccc2)cc1)C(C)(C)COCC(C)(C)COCc1cn(CC(C)(C)COCC(C)(C)CNC(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(OS(=O)(=O)Oc3cc(COc4cc5c(cc4OC)C(=O)N4Cc6ccsc6C[C@H]4N=C5)cc(COc4cc5c(cc4OC)C(=O)N4Cc6ccsc6CC4C=N5)c3)c2)nn1
InChIInChI=1S/C93H105N9O24S4/c1-55(97-86(109)59-19-17-58(18-20-59)71(104)25-28-129(112,113)67-15-13-12-14-16-67)93(8,9)54-120-53-92(6,7)52-118-47-64-43-100(99-98-64)49-91(4,5)51-119-50-90(2,3)48-96-85(108)60-21-22-72(123-89-84(107)83(106)82(105)78(44-103)124-89)77(32-60)126-130(114,115)125-66-30-56(45-121-75-33-63-39-95-81-38-80-62(24-27-128-80)42-102(81)87(110)68(63)35-73(75)116-10)29-57(31-66)46-122-76-37-70-69(36-74(76)117-11)88(111)101-41-61-23-26-127-79(61)34-65(101)40-94-70/h12-24,26-27,29-33,35-37,39-40,43,65,78,81-84,89,103,105-107H,1,25,28,34,38,41-42,44-54H2,2-11H3,(H,96,108)(H,97,109)/t65?,78-,81+,82+,83+,84-,89-/m1/s1
InChIKeyGXSUBONNRPOLDM-DOJQUHFQSA-N
XLogP10.77
TPSA422.05 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds40
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001861.17
LogP ≤ 510.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Analyze [5-[[3-[3-[4-[[3-[3-[[4-[3-(benzenesulfonyl)propanoyl]benzoyl]amino]-2,2-dimethylbut-3-enoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3-[(5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl)oxymethyl]-5-[[(11S)-5-methoxy-2-oxo-14-thia-1,10-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] sulfate 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 [5-[[3-[3-[4-[[3-[3-[[4-[3-(benzenesulfonyl)propanoyl]benzoyl]amino]-2,2-dimethylbut-3-enoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3-[(5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl)oxymethyl]-5-[[(11S)-5-methoxy-2-oxo-14-thia-1,10-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] sulfate?
The IUPAC name of [5-[[3-[3-[4-[[3-[3-[[4-[3-(benzenesulfonyl)propanoyl]benzoyl]amino]-2,2-dimethylbut-3-enoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3-[(5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl)oxymethyl]-5-[[(11S)-5-methoxy-2-oxo-14-thia-1,10-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] sulfate (CID 158397874) is [5-[[3-[3-[4-[[3-[3-[[4-[3-(benzenesulfonyl)propanoyl]benzoyl]amino]-2,2-dimethylbut-3-enoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3-[(5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl)oxymethyl]-5-[[(11S)-5-methoxy-2-oxo-14-thia-1,10-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] sulfate.
What is the SMILES notation for [5-[[3-[3-[4-[[3-[3-[[4-[3-(benzenesulfonyl)propanoyl]benzoyl]amino]-2,2-dimethylbut-3-enoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3-[(5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl)oxymethyl]-5-[[(11S)-5-methoxy-2-oxo-14-thia-1,10-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] sulfate?
The canonical SMILES for [5-[[3-[3-[4-[[3-[3-[[4-[3-(benzenesulfonyl)propanoyl]benzoyl]amino]-2,2-dimethylbut-3-enoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3-[(5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl)oxymethyl]-5-[[(11S)-5-methoxy-2-oxo-14-thia-1,10-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] sulfate is C=C(NC(=O)c1ccc(C(=O)CCS(=O)(=O)c2ccccc2)cc1)C(C)(C)COCC(C)(C)COCc1cn(CC(C)(C)COCC(C)(C)CNC(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(OS(=O)(=O)Oc3cc(COc4cc5c(cc4OC)C(=O)N4Cc6ccsc6C[C@H]4N=C5)cc(COc4cc5c(cc4OC)C(=O)N4Cc6ccsc6CC4C=N5)c3)c2)nn1.
What is the InChIKey of [5-[[3-[3-[4-[[3-[3-[[4-[3-(benzenesulfonyl)propanoyl]benzoyl]amino]-2,2-dimethylbut-3-enoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3-[(5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl)oxymethyl]-5-[[(11S)-5-methoxy-2-oxo-14-thia-1,10-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] sulfate?
The InChIKey is GXSUBONNRPOLDM-DOJQUHFQSA-N. The full InChI is InChI=1S/C93H105N9O24S4/c1-55(97-86(109)59-19-17-58(18-20-59)71(104)25-28-129(112,113)67-15-13-12-14-16-67)93(8,9)54-120-53-92(6,7)52-118-47-64-43-100(99-98-64)49-91(4,5)51-119-50-90(2,3)48-96-85(108)60-21-22-72(123-89-84(107)83(106)82(105)78(44-103)124-89)77(32-60)126-130(114,115)125-66-30-56(45-121-75-33-63-39-95-81-38-80-62(24-27-128-80)42-102(81)87(110)68(63)35-73(75)116-10)29-57(31-66)46-122-76-37-70-69(36-74(76)117-11)88(111)101-41-61-23-26-127-79(61)34-65(101)40-94-70/h12-24,26-27,29-33,35-37,39-40,43,65,78,81-84,89,103,105-107H,1,25,28,34,38,41-42,44-54H2,2-11H3,(H,96,108)(H,97,109)/t65?,78-,81+,82+,83+,84-,89-/m1/s1.
What are the key properties of [5-[[3-[3-[4-[[3-[3-[[4-[3-(benzenesulfonyl)propanoyl]benzoyl]amino]-2,2-dimethylbut-3-enoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3-[(5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl)oxymethyl]-5-[[(11S)-5-methoxy-2-oxo-14-thia-1,10-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] sulfate?
[5-[[3-[3-[4-[[3-[3-[[4-[3-(benzenesulfonyl)propanoyl]benzoyl]amino]-2,2-dimethylbut-3-enoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3-[(5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl)oxymethyl]-5-[[(11S)-5-methoxy-2-oxo-14-thia-1,10-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] sulfate has a molecular weight of 1861.17 g/mol, XLogP of 10.77, 40 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-[3-[4-[[3-[3-[[4-[3-(benzenesulfonyl)propanoyl]benzoyl]amino]-2,2-dimethylbut-3-enoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3-[(5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl)oxymethyl]-5-[[(11S)-5-methoxy-2-oxo-14-thia-1,10-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl] sulfate is sourced from PubChem (CID 158397874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).