[5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-4-yl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-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

C68H98N14O20S2 — CID 59524966

About [5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-4-yl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-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)-18-[[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-4-yl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-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 59524966) has the molecular formula C68H98N14O20S2 and a molecular weight of 1495.74 g/mol. Its IUPAC name is [5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-4-yl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-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)-18-[[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-4-yl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-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: 59524966
• Molecular Formula: C68H98N14O20S2
• Molecular Weight: 1495.74 g/mol
• Exact Mass: 1494.65
• IUPAC Name: [5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-4-yl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-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
• SMILES: C[C@@H](O)[C@@H]1NC(=O)C(NCC2(C)CCN(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)CCNC(CO)CO)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
• InChI: InChI=1S/C68H98N14O20S2/c1-37-32-82-57(58(37)91)62(95)70-31-44(86)27-48(73-36-68(3)18-23-80(24-19-68)67-78-77-63(103-67)41-12-10-40(11-13-41)42-29-71-66(72-30-42)79-21-16-47(17-22-79)101-46-7-5-4-6-8-46)59(92)74-54(38(2)85)64(96)81-33-45(87)28-49(81)60(93)75-55(52(90)25-39-9-14-50(88)53(26-39)102-104(98,99)100)61(94)76-56(65(82)97)51(89)15-20-69-43(34-83)35-84/h9-14,26,29-30,37-38,43-49,51-52,54-58,69,73,83-91H,4-8,15-25,27-28,31-36H2,1-3H3,(H,70,95)(H,74,92)(H,75,93)(H,76,94)(H,98,99,100)/t37-,38+,44+,45+,48?,49-,51+,52+,54-,55-,56-,57-,58-/m0/s1
• InChIKey: PSVSHYYWVHXUKW-IIWRJCIASA-N
• XLogP: -2.38
• TPSA: 494.02 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1495.74
LogP ≤ 5	-2.38
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-4-yl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-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)-18-[[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-4-yl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-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 59524966) is [5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-4-yl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-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)-18-[[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-4-yl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-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)-18-[[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-4-yl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-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(NCC2(C)CCN(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)CCNC(CO)CO)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)-18-[[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-4-yl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-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 PSVSHYYWVHXUKW-IIWRJCIASA-N. The full InChI is InChI=1S/C68H98N14O20S2/c1-37-32-82-57(58(37)91)62(95)70-31-44(86)27-48(73-36-68(3)18-23-80(24-19-68)67-78-77-63(103-67)41-12-10-40(11-13-41)42-29-71-66(72-30-42)79-21-16-47(17-22-79)101-46-7-5-4-6-8-46)59(92)74-54(38(2)85)64(96)81-33-45(87)28-49(81)60(93)75-55(52(90)25-39-9-14-50(88)53(26-39)102-104(98,99)100)61(94)76-56(65(82)97)51(89)15-20-69-43(34-83)35-84/h9-14,26,29-30,37-38,43-49,51-52,54-58,69,73,83-91H,4-8,15-25,27-28,31-36H2,1-3H3,(H,70,95)(H,74,92)(H,75,93)(H,76,94)(H,98,99,100)/t37-,38+,44+,45+,48?,49-,51+,52+,54-,55-,56-,57-,58-/m0/s1.

What are the key properties of [5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-4-yl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-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)-18-[[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-4-yl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-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 1495.74 g/mol, XLogP of -2.38, 22 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(2R)-2-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-18-[[1-[5-[4-[2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-4-yl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-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 59524966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).