[5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[1-[2-[4-(6-methoxy-6-methylheptoxy)phenyl]pyrimidin-5-yl]piperidin-4-yl]methylamino]-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

C63H95N11O21S — CID 89018521

About [5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[1-[2-[4-(6-methoxy-6-methylheptoxy)phenyl]pyrimidin-5-yl]piperidin-4-yl]methylamino]-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,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[1-[2-[4-(6-methoxy-6-methylheptoxy)phenyl]pyrimidin-5-yl]piperidin-4-yl]methylamino]-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 89018521) has the molecular formula C63H95N11O21S and a molecular weight of 1374.58 g/mol. Its IUPAC name is [5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[1-[2-[4-(6-methoxy-6-methylheptoxy)phenyl]pyrimidin-5-yl]piperidin-4-yl]methylamino]-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,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[1-[2-[4-(6-methoxy-6-methylheptoxy)phenyl]pyrimidin-5-yl]piperidin-4-yl]methylamino]-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: 89018521
• Molecular Formula: C63H95N11O21S
• Molecular Weight: 1374.58 g/mol
• Exact Mass: 1373.64
• IUPAC Name: [5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[1-[2-[4-(6-methoxy-6-methylheptoxy)phenyl]pyrimidin-5-yl]piperidin-4-yl]methylamino]-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: COC(C)(C)CCCCCOc1ccc(-c2ncc(N3CCC(CN[C@H]4C[C@@H](O)CNC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CCNC(CO)CO)NC(=O)[C@H]([C@H](O)Cc5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)CC3)cn2)cc1
• InChI: InChI=1S/C63H95N11O21S/c1-35-31-74-54(55(35)83)60(87)68-30-42(78)25-45(65-27-37-16-20-72(21-17-37)41-28-66-56(67-29-41)39-10-12-44(13-11-39)94-22-8-6-7-18-63(3,4)93-5)57(84)69-51(36(2)77)61(88)73-32-43(79)26-46(73)58(85)70-52(49(82)23-38-9-14-47(80)50(24-38)95-96(90,91)92)59(86)71-53(62(74)89)48(81)15-19-64-40(33-75)34-76/h9-14,24,28-29,35-37,40,42-43,45-46,48-49,51-55,64-65,75-83H,6-8,15-23,25-27,30-34H2,1-5H3,(H,68,87)(H,69,84)(H,70,85)(H,71,86)(H,90,91,92)/t35-,36+,42+,43+,45-,46-,48+,49+,51-,52-,53-,54-,55-/m0/s1
• InChIKey: AIWPNGZXKZGJKG-WHTTUVEFSA-N
• XLogP: -3.25
• TPSA: 474.23 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1374.58
LogP ≤ 5	-3.25
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[1-[2-[4-(6-methoxy-6-methylheptoxy)phenyl]pyrimidin-5-yl]piperidin-4-yl]methylamino]-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,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[1-[2-[4-(6-methoxy-6-methylheptoxy)phenyl]pyrimidin-5-yl]piperidin-4-yl]methylamino]-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 89018521) is [5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[1-[2-[4-(6-methoxy-6-methylheptoxy)phenyl]pyrimidin-5-yl]piperidin-4-yl]methylamino]-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,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[1-[2-[4-(6-methoxy-6-methylheptoxy)phenyl]pyrimidin-5-yl]piperidin-4-yl]methylamino]-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,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[1-[2-[4-(6-methoxy-6-methylheptoxy)phenyl]pyrimidin-5-yl]piperidin-4-yl]methylamino]-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 COC(C)(C)CCCCCOc1ccc(-c2ncc(N3CCC(CN[C@H]4C[C@@H](O)CNC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CCNC(CO)CO)NC(=O)[C@H]([C@H](O)Cc5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)CC3)cn2)cc1.

What is the InChIKey of [5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[1-[2-[4-(6-methoxy-6-methylheptoxy)phenyl]pyrimidin-5-yl]piperidin-4-yl]methylamino]-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 AIWPNGZXKZGJKG-WHTTUVEFSA-N. The full InChI is InChI=1S/C63H95N11O21S/c1-35-31-74-54(55(35)83)60(87)68-30-42(78)25-45(65-27-37-16-20-72(21-17-37)41-28-66-56(67-29-41)39-10-12-44(13-11-39)94-22-8-6-7-18-63(3,4)93-5)57(84)69-51(36(2)77)61(88)73-32-43(79)26-46(73)58(85)70-52(49(82)23-38-9-14-47(80)50(24-38)95-96(90,91)92)59(86)71-53(62(74)89)48(81)15-19-64-40(33-75)34-76/h9-14,24,28-29,35-37,40,42-43,45-46,48-49,51-55,64-65,75-83H,6-8,15-23,25-27,30-34H2,1-5H3,(H,68,87)(H,69,84)(H,70,85)(H,71,86)(H,90,91,92)/t35-,36+,42+,43+,45-,46-,48+,49+,51-,52-,53-,54-,55-/m0/s1.

What are the key properties of [5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[1-[2-[4-(6-methoxy-6-methylheptoxy)phenyl]pyrimidin-5-yl]piperidin-4-yl]methylamino]-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,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[1-[2-[4-(6-methoxy-6-methylheptoxy)phenyl]pyrimidin-5-yl]piperidin-4-yl]methylamino]-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 1374.58 g/mol, XLogP of -3.25, 26 rotatable bonds, 16 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,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[1-[2-[4-(6-methoxy-6-methylheptoxy)phenyl]pyrimidin-5-yl]piperidin-4-yl]methylamino]-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 89018521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).