sodium [5-[(2R)-2-[(3S,6S,9S,11R,18S,20R,24S,25S,26S)-3-[(1R)-3-[[carboxy(hydroxy)methyl]amino]-1-hydroxy-3-oxopropyl]-18-[2-[4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethyl]-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] sulfate

C68H91N12NaO22S2 — CID 158081499

IUPACsodium [5-[(2R)-2-[(3S,6S,9S,11R,18S,20R,24S,25S,26S)-3-[(1R)-3-[[carboxy(hydroxy)methyl]amino]-1-hydroxy-3-oxopropyl]-18-[2-[4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethyl]-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] sulfate
SMILESC[C@@H](O)C1NC(=O)[C@@H](CCC2CCC(c3nnc(-c4ccc(-c5cnc(N6CCC(OC7CCCCC7)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(=O)NC(O)C(=O)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.[Na+]
InChIInChI=1S/C68H92N12O22S2.Na/c1-34-32-80-56(57(34)88)61(92)69-31-43(82)26-41(14-10-36-8-12-39(13-9-36)63-76-77-64(103-63)40-17-15-38(16-18-40)42-29-70-68(71-30-42)78-22-20-46(21-23-78)101-45-6-4-3-5-7-45)58(89)73-53(35(2)81)65(94)79-33-44(83)27-47(79)59(90)74-54(49(85)24-37-11-19-48(84)51(25-37)102-104(98,99)100)60(91)75-55(66(80)95)50(86)28-52(87)72-62(93)67(96)97;/h11,15-19,25,29-30,34-36,39,41,43-47,49-50,53-57,62,81-86,88,93H,3-10,12-14,20-24,26-28,31-33H2,1-2H3,(H,69,92)(H,72,87)(H,73,89)(H,74,90)(H,75,91)(H,96,97)(H,98,99,100);/q;+1/p-1/t34-,35+,36?,39?,41-,43+,44+,47-,49+,50+,53?,54-,55-,56-,57-,62?;/m0./s1
InChIKeyFMZVHJWYVRIDAK-QBKIGHCSSA-M
MW1515.66 g/mol
LogP-4.04
Rot. Bonds20

About sodium [5-[(2R)-2-[(3S,6S,9S,11R,18S,20R,24S,25S,26S)-3-[(1R)-3-[[carboxy(hydroxy)methyl]amino]-1-hydroxy-3-oxopropyl]-18-[2-[4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethyl]-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] sulfate

sodium [5-[(2R)-2-[(3S,6S,9S,11R,18S,20R,24S,25S,26S)-3-[(1R)-3-[[carboxy(hydroxy)methyl]amino]-1-hydroxy-3-oxopropyl]-18-[2-[4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethyl]-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] sulfate (PubChem CID 158081499) has the molecular formula C68H91N12NaO22S2 and a molecular weight of 1515.66 g/mol. Its IUPAC name is sodium [5-[(2R)-2-[(3S,6S,9S,11R,18S,20R,24S,25S,26S)-3-[(1R)-3-[[carboxy(hydroxy)methyl]amino]-1-hydroxy-3-oxopropyl]-18-[2-[4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethyl]-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] sulfate.

Molecular Properties

Compound Namesodium [5-[(2R)-2-[(3S,6S,9S,11R,18S,20R,24S,25S,26S)-3-[(1R)-3-[[carboxy(hydroxy)methyl]amino]-1-hydroxy-3-oxopropyl]-18-[2-[4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethyl]-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] sulfate
PubChem CID158081499
Molecular FormulaC68H91N12NaO22S2
Molecular Weight1515.66 g/mol
Exact Mass1514.57
IUPAC Namesodium [5-[(2R)-2-[(3S,6S,9S,11R,18S,20R,24S,25S,26S)-3-[(1R)-3-[[carboxy(hydroxy)methyl]amino]-1-hydroxy-3-oxopropyl]-18-[2-[4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethyl]-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] sulfate
SMILESC[C@@H](O)C1NC(=O)[C@@H](CCC2CCC(c3nnc(-c4ccc(-c5cnc(N6CCC(OC7CCCCC7)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(=O)NC(O)C(=O)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.[Na+]
InChIInChI=1S/C68H92N12O22S2.Na/c1-34-32-80-56(57(34)88)61(92)69-31-43(82)26-41(14-10-36-8-12-39(13-9-36)63-76-77-64(103-63)40-17-15-38(16-18-40)42-29-70-68(71-30-42)78-22-20-46(21-23-78)101-45-6-4-3-5-7-45)58(89)73-53(35(2)81)65(94)79-33-44(83)27-47(79)59(90)74-54(49(85)24-37-11-19-48(84)51(25-37)102-104(98,99)100)60(91)75-55(66(80)95)50(86)28-52(87)72-62(93)67(96)97;/h11,15-19,25,29-30,34-36,39,41,43-47,49-50,53-57,62,81-86,88,93H,3-10,12-14,20-24,26-28,31-33H2,1-2H3,(H,69,92)(H,72,87)(H,73,89)(H,74,90)(H,75,91)(H,96,97)(H,98,99,100);/q;+1/p-1/t34-,35+,36?,39?,41-,43+,44+,47-,49+,50+,53?,54-,55-,56-,57-,62?;/m0./s1
InChIKeyFMZVHJWYVRIDAK-QBKIGHCSSA-M
XLogP-4.04
TPSA515.72 Ų
H-Bond Donors14
H-Bond Acceptors27
Rotatable Bonds20
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001515.66
LogP ≤ 5-4.04
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze sodium [5-[(2R)-2-[(3S,6S,9S,11R,18S,20R,24S,25S,26S)-3-[(1R)-3-[[carboxy(hydroxy)methyl]amino]-1-hydroxy-3-oxopropyl]-18-[2-[4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethyl]-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] sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium [5-[(2R)-2-[(3S,6S,9S,11R,18S,20R,24S,25S,26S)-3-[(1R)-3-[[carboxy(hydroxy)methyl]amino]-1-hydroxy-3-oxopropyl]-18-[2-[4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethyl]-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] sulfate?
The IUPAC name of sodium [5-[(2R)-2-[(3S,6S,9S,11R,18S,20R,24S,25S,26S)-3-[(1R)-3-[[carboxy(hydroxy)methyl]amino]-1-hydroxy-3-oxopropyl]-18-[2-[4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethyl]-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] sulfate (CID 158081499) is sodium [5-[(2R)-2-[(3S,6S,9S,11R,18S,20R,24S,25S,26S)-3-[(1R)-3-[[carboxy(hydroxy)methyl]amino]-1-hydroxy-3-oxopropyl]-18-[2-[4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethyl]-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] sulfate.
What is the SMILES notation for sodium [5-[(2R)-2-[(3S,6S,9S,11R,18S,20R,24S,25S,26S)-3-[(1R)-3-[[carboxy(hydroxy)methyl]amino]-1-hydroxy-3-oxopropyl]-18-[2-[4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethyl]-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] sulfate?
The canonical SMILES for sodium [5-[(2R)-2-[(3S,6S,9S,11R,18S,20R,24S,25S,26S)-3-[(1R)-3-[[carboxy(hydroxy)methyl]amino]-1-hydroxy-3-oxopropyl]-18-[2-[4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethyl]-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] sulfate is C[C@@H](O)C1NC(=O)[C@@H](CCC2CCC(c3nnc(-c4ccc(-c5cnc(N6CCC(OC7CCCCC7)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(=O)NC(O)C(=O)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.[Na+].
What is the InChIKey of sodium [5-[(2R)-2-[(3S,6S,9S,11R,18S,20R,24S,25S,26S)-3-[(1R)-3-[[carboxy(hydroxy)methyl]amino]-1-hydroxy-3-oxopropyl]-18-[2-[4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethyl]-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] sulfate?
The InChIKey is FMZVHJWYVRIDAK-QBKIGHCSSA-M. The full InChI is InChI=1S/C68H92N12O22S2.Na/c1-34-32-80-56(57(34)88)61(92)69-31-43(82)26-41(14-10-36-8-12-39(13-9-36)63-76-77-64(103-63)40-17-15-38(16-18-40)42-29-70-68(71-30-42)78-22-20-46(21-23-78)101-45-6-4-3-5-7-45)58(89)73-53(35(2)81)65(94)79-33-44(83)27-47(79)59(90)74-54(49(85)24-37-11-19-48(84)51(25-37)102-104(98,99)100)60(91)75-55(66(80)95)50(86)28-52(87)72-62(93)67(96)97;/h11,15-19,25,29-30,34-36,39,41,43-47,49-50,53-57,62,81-86,88,93H,3-10,12-14,20-24,26-28,31-33H2,1-2H3,(H,69,92)(H,72,87)(H,73,89)(H,74,90)(H,75,91)(H,96,97)(H,98,99,100);/q;+1/p-1/t34-,35+,36?,39?,41-,43+,44+,47-,49+,50+,53?,54-,55-,56-,57-,62?;/m0./s1.
What are the key properties of sodium [5-[(2R)-2-[(3S,6S,9S,11R,18S,20R,24S,25S,26S)-3-[(1R)-3-[[carboxy(hydroxy)methyl]amino]-1-hydroxy-3-oxopropyl]-18-[2-[4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethyl]-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] sulfate?
sodium [5-[(2R)-2-[(3S,6S,9S,11R,18S,20R,24S,25S,26S)-3-[(1R)-3-[[carboxy(hydroxy)methyl]amino]-1-hydroxy-3-oxopropyl]-18-[2-[4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethyl]-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] sulfate has a molecular weight of 1515.66 g/mol, XLogP of -4.04, 20 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [5-[(2R)-2-[(3S,6S,9S,11R,18S,20R,24S,25S,26S)-3-[(1R)-3-[[carboxy(hydroxy)methyl]amino]-1-hydroxy-3-oxopropyl]-18-[2-[4-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethyl]-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] sulfate is sourced from PubChem (CID 158081499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).