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

C59H79N10NaO20S — CID 59998418

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

sodium oxidooxy 2-hydroxy-5-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-18-[[4-[4-[4-(6-methoxyhexoxy)phenyl]piperazin-1-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]benzenesulfinate (PubChem CID 59998418) has the molecular formula C59H79N10NaO20S and a molecular weight of 1303.39 g/mol. Its IUPAC name is sodium oxidooxy 2-hydroxy-5-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-18-[[4-[4-[4-(6-methoxyhexoxy)phenyl]piperazin-1-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]benzenesulfinate.

Molecular Properties

• Compound Name: sodium oxidooxy 2-hydroxy-5-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-18-[[4-[4-[4-(6-methoxyhexoxy)phenyl]piperazin-1-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]benzenesulfinate
• PubChem CID: 59998418
• Molecular Formula: C59H79N10NaO20S
• Molecular Weight: 1303.39 g/mol
• Exact Mass: 1302.51
• IUPAC Name: sodium oxidooxy 2-hydroxy-5-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-18-[[4-[4-[4-(6-methoxyhexoxy)phenyl]piperazin-1-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-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)OO[O-])c2)NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC(=O)[C@@H](NC(=O)c2ccc(N3CCN(c4ccc(OCCCCCCOC)cc4)CC3)cc2)C[C@H](O)CNC(=O)C2[C@@H](O)C(C)CN2C1=O.[Na+]
• InChI: InChI=1S/C59H80N10O20S.Na/c1-33-31-69-51(52(33)76)57(81)61-29-39(71)27-42(62-53(77)36-10-12-37(13-11-36)66-19-21-67(22-20-66)38-14-16-41(17-15-38)87-24-8-6-5-7-23-86-4)54(78)63-48(34(2)70)58(82)68-32-40(72)28-43(68)55(79)64-49(56(80)65-50(59(69)83)46(75)30-60-3)45(74)25-35-9-18-44(73)47(26-35)90(85)89-88-84;/h9-18,26,33-34,39-40,42-43,45-46,48-52,70-76,84H,5-8,19-25,27-32H2,1-2,4H3,(H,61,81)(H,62,77)(H,63,78)(H,64,79)(H,65,80);/q;+1/p-1/t33?,34?,39-,40?,42-,43?,45+,46+,48?,49?,50-,51?,52-,90?;/m0./s1
• InChIKey: WJVGLQZHGULQSS-CMHONFTESA-M
• XLogP: -6.58
• TPSA: 415.62 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1303.39
LogP ≤ 5	-6.58
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 sodium oxidooxy 2-hydroxy-5-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-18-[[4-[4-[4-(6-methoxyhexoxy)phenyl]piperazin-1-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]benzenesulfinate?

The IUPAC name of sodium oxidooxy 2-hydroxy-5-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-18-[[4-[4-[4-(6-methoxyhexoxy)phenyl]piperazin-1-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]benzenesulfinate (CID 59998418) is sodium oxidooxy 2-hydroxy-5-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-18-[[4-[4-[4-(6-methoxyhexoxy)phenyl]piperazin-1-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]benzenesulfinate.

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

The canonical SMILES for sodium oxidooxy 2-hydroxy-5-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-18-[[4-[4-[4-(6-methoxyhexoxy)phenyl]piperazin-1-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-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)OO[O-])c2)NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC(=O)[C@@H](NC(=O)c2ccc(N3CCN(c4ccc(OCCCCCCOC)cc4)CC3)cc2)C[C@H](O)CNC(=O)C2[C@@H](O)C(C)CN2C1=O.[Na+].

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

The InChIKey is WJVGLQZHGULQSS-CMHONFTESA-M. The full InChI is InChI=1S/C59H80N10O20S.Na/c1-33-31-69-51(52(33)76)57(81)61-29-39(71)27-42(62-53(77)36-10-12-37(13-11-36)66-19-21-67(22-20-66)38-14-16-41(17-15-38)87-24-8-6-5-7-23-86-4)54(78)63-48(34(2)70)58(82)68-32-40(72)28-43(68)55(79)64-49(56(80)65-50(59(69)83)46(75)30-60-3)45(74)25-35-9-18-44(73)47(26-35)90(85)89-88-84;/h9-18,26,33-34,39-40,42-43,45-46,48-52,70-76,84H,5-8,19-25,27-32H2,1-2,4H3,(H,61,81)(H,62,77)(H,63,78)(H,64,79)(H,65,80);/q;+1/p-1/t33?,34?,39-,40?,42-,43?,45+,46+,48?,49?,50-,51?,52-,90?;/m0./s1.

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

sodium oxidooxy 2-hydroxy-5-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-18-[[4-[4-[4-(6-methoxyhexoxy)phenyl]piperazin-1-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]benzenesulfinate has a molecular weight of 1303.39 g/mol, XLogP of -6.58, 21 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for sodium oxidooxy 2-hydroxy-5-[(2R)-2-hydroxy-2-[(3S,18S,20S,25S)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-18-[[4-[4-[4-(6-methoxyhexoxy)phenyl]piperazin-1-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]benzenesulfinate is sourced from PubChem (CID 59998418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).