hydroperoxy 2-hydroxy-5-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-[4-(4-phenylpiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]benzenesulfinate

C61H71N11O18S2 — CID 59998328

About hydroperoxy 2-hydroxy-5-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-[4-(4-phenylpiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]benzenesulfinate

hydroperoxy 2-hydroxy-5-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-[4-(4-phenylpiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]benzenesulfinate (PubChem CID 59998328) has the molecular formula C61H71N11O18S2 and a molecular weight of 1310.43 g/mol. Its IUPAC name is hydroperoxy 2-hydroxy-5-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-[4-(4-phenylpiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]benzenesulfinate.

Molecular Properties

• Compound Name: hydroperoxy 2-hydroxy-5-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-[4-(4-phenylpiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]benzenesulfinate
• PubChem CID: 59998328
• Molecular Formula: C61H71N11O18S2
• Molecular Weight: 1310.43 g/mol
• Exact Mass: 1309.44
• IUPAC Name: hydroperoxy 2-hydroxy-5-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-[4-(4-phenylpiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]benzenesulfinate
• SMILES: [C-]#[N+]C[C@@H](O)[C@@H]1NC(=O)C([C@H](O)Cc2ccc(O)c(S(=O)OOO)c2)NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC(=O)[C@@H](NC(=O)c2ccc(-c3nnc(-c4ccc(N5CCC(c6ccccc6)CC5)cc4)s3)cc2)C[C@H](O)CNC(=O)C2[C@@H](O)C(C)CN2C1=O
• InChI: InChI=1S/C61H71N11O18S2/c1-31-29-72-51(52(31)79)57(84)63-27-40(74)25-42(64-53(80)36-10-12-37(13-11-36)58-68-69-59(91-58)38-14-16-39(17-15-38)70-21-19-35(20-22-70)34-7-5-4-6-8-34)54(81)65-48(32(2)73)60(85)71-30-41(75)26-43(71)55(82)66-49(56(83)67-50(61(72)86)46(78)28-62-3)45(77)23-33-9-18-44(76)47(24-33)92(88)90-89-87/h4-18,24,31-32,35,40-43,45-46,48-52,73-79,87H,19-23,25-30H2,1-2H3,(H,63,84)(H,64,80)(H,65,81)(H,66,82)(H,67,83)/t31?,32?,40-,41?,42-,43?,45+,46+,48?,49?,50-,51?,52-,92?/m0/s1
• InChIKey: NMMUWIOOVKJPNR-AIVGFXECSA-N
• XLogP: -0.73
• TPSA: 416.87 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1310.43
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hydroperoxy 2-hydroxy-5-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-[4-(4-phenylpiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]benzenesulfinate?

The IUPAC name of hydroperoxy 2-hydroxy-5-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-[4-(4-phenylpiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]benzenesulfinate (CID 59998328) is hydroperoxy 2-hydroxy-5-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-[4-(4-phenylpiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]benzenesulfinate.

What is the SMILES notation for hydroperoxy 2-hydroxy-5-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-[4-(4-phenylpiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]benzenesulfinate?

The canonical SMILES for hydroperoxy 2-hydroxy-5-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-[4-(4-phenylpiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]benzenesulfinate is [C-]#[N+]C[C@@H](O)[C@@H]1NC(=O)C([C@H](O)Cc2ccc(O)c(S(=O)OOO)c2)NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC(=O)[C@@H](NC(=O)c2ccc(-c3nnc(-c4ccc(N5CCC(c6ccccc6)CC5)cc4)s3)cc2)C[C@H](O)CNC(=O)C2[C@@H](O)C(C)CN2C1=O.

What is the InChIKey of hydroperoxy 2-hydroxy-5-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-[4-(4-phenylpiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]benzenesulfinate?

The InChIKey is NMMUWIOOVKJPNR-AIVGFXECSA-N. The full InChI is InChI=1S/C61H71N11O18S2/c1-31-29-72-51(52(31)79)57(84)63-27-40(74)25-42(64-53(80)36-10-12-37(13-11-36)58-68-69-59(91-58)38-14-16-39(17-15-38)70-21-19-35(20-22-70)34-7-5-4-6-8-34)54(81)65-48(32(2)73)60(85)71-30-41(75)26-43(71)55(82)66-49(56(83)67-50(61(72)86)46(78)28-62-3)45(77)23-33-9-18-44(76)47(24-33)92(88)90-89-87/h4-18,24,31-32,35,40-43,45-46,48-52,73-79,87H,19-23,25-30H2,1-2H3,(H,63,84)(H,64,80)(H,65,81)(H,66,82)(H,67,83)/t31?,32?,40-,41?,42-,43?,45+,46+,48?,49?,50-,51?,52-,92?/m0/s1.

What are the key properties of hydroperoxy 2-hydroxy-5-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-[4-(4-phenylpiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]benzenesulfinate?

hydroperoxy 2-hydroxy-5-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-[4-(4-phenylpiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]benzenesulfinate has a molecular weight of 1310.43 g/mol, XLogP of -0.73, 15 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for hydroperoxy 2-hydroxy-5-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-[4-(4-phenylpiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]benzenesulfinate is sourced from PubChem (CID 59998328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).