[5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate

C64H87N13O19S2 — CID 59525085

IUPAC[5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate
SMILESC[C@@H](O)[C@@H]1NC(=O)C(NCC2CCC(c3nnc(-c4ccc(-c5cnc(N6CCC(OCC7CCC7)CC6)nc5)cc4)s3)CC2)C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)Cc2ccc(O)c(OS(=O)(=O)O)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIInChI=1S/C64H87N13O19S2/c1-32-29-77-54(55(32)85)59(89)67-28-41(79)22-44(66-25-34-6-9-38(10-7-34)60-73-74-61(97-60)39-13-11-37(12-14-39)40-26-68-64(69-27-40)75-18-16-43(17-19-75)95-31-35-4-3-5-35)56(86)70-51(33(2)78)62(90)76-30-42(80)23-45(76)57(87)71-52(58(88)72-53(63(77)91)48(83)24-50(65)84)47(82)20-36-8-15-46(81)49(21-36)96-98(92,93)94/h8,11-15,21,26-27,32-35,38,41-45,47-48,51-55,66,78-83,85H,3-7,9-10,16-20,22-25,28-31H2,1-2H3,(H2,65,84)(H,67,89)(H,70,86)(H,71,87)(H,72,88)(H,92,93,94)/t32-,33+,34?,38?,41+,42+,44?,45-,47+,48+,51-,52-,53-,54-,55-/m0/s1
InChIKeyQEXZDIIXLGAQGH-DYUYNQMSSA-N
MW1406.61 g/mol
LogP-1.71
Rot. Bonds19

About [5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate

[5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate (PubChem CID 59525085) has the molecular formula C64H87N13O19S2 and a molecular weight of 1406.61 g/mol. Its IUPAC name is [5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate.

Molecular Properties

Compound Name[5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate
PubChem CID59525085
Molecular FormulaC64H87N13O19S2
Molecular Weight1406.61 g/mol
Exact Mass1405.57
IUPAC Name[5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate
SMILESC[C@@H](O)[C@@H]1NC(=O)C(NCC2CCC(c3nnc(-c4ccc(-c5cnc(N6CCC(OCC7CCC7)CC6)nc5)cc4)s3)CC2)C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)Cc2ccc(O)c(OS(=O)(=O)O)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIInChI=1S/C64H87N13O19S2/c1-32-29-77-54(55(32)85)59(89)67-28-41(79)22-44(66-25-34-6-9-38(10-7-34)60-73-74-61(97-60)39-13-11-37(12-14-39)40-26-68-64(69-27-40)75-18-16-43(17-19-75)95-31-35-4-3-5-35)56(86)70-51(33(2)78)62(90)76-30-42(80)23-45(76)57(87)71-52(58(88)72-53(63(77)91)48(83)24-50(65)84)47(82)20-36-8-15-46(81)49(21-36)96-98(92,93)94/h8,11-15,21,26-27,32-35,38,41-45,47-48,51-55,66,78-83,85H,3-7,9-10,16-20,22-25,28-31H2,1-2H3,(H2,65,84)(H,67,89)(H,70,86)(H,71,87)(H,72,88)(H,92,93,94)/t32-,33+,34?,38?,41+,42+,44?,45-,47+,48+,51-,52-,53-,54-,55-/m0/s1
InChIKeyQEXZDIIXLGAQGH-DYUYNQMSSA-N
XLogP-1.71
TPSA481.38 Ų
H-Bond Donors14
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001406.61
LogP ≤ 5-1.71
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate?
The IUPAC name of [5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate (CID 59525085) is [5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate.
What is the SMILES notation for [5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate?
The canonical SMILES for [5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate is C[C@@H](O)[C@@H]1NC(=O)C(NCC2CCC(c3nnc(-c4ccc(-c5cnc(N6CCC(OCC7CCC7)CC6)nc5)cc4)s3)CC2)C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)Cc2ccc(O)c(OS(=O)(=O)O)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.
What is the InChIKey of [5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate?
The InChIKey is QEXZDIIXLGAQGH-DYUYNQMSSA-N. The full InChI is InChI=1S/C64H87N13O19S2/c1-32-29-77-54(55(32)85)59(89)67-28-41(79)22-44(66-25-34-6-9-38(10-7-34)60-73-74-61(97-60)39-13-11-37(12-14-39)40-26-68-64(69-27-40)75-18-16-43(17-19-75)95-31-35-4-3-5-35)56(86)70-51(33(2)78)62(90)76-30-42(80)23-45(76)57(87)71-52(58(88)72-53(63(77)91)48(83)24-50(65)84)47(82)20-36-8-15-46(81)49(21-36)96-98(92,93)94/h8,11-15,21,26-27,32-35,38,41-45,47-48,51-55,66,78-83,85H,3-7,9-10,16-20,22-25,28-31H2,1-2H3,(H2,65,84)(H,67,89)(H,70,86)(H,71,87)(H,72,88)(H,92,93,94)/t32-,33+,34?,38?,41+,42+,44?,45-,47+,48+,51-,52-,53-,54-,55-/m0/s1.
What are the key properties of [5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate?
[5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate has a molecular weight of 1406.61 g/mol, XLogP of -1.71, 19 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[5-[4-[2-[4-(cyclobutylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methylamino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate is sourced from PubChem (CID 59525085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).