sodium (3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-[1,3-dihydroxypropan-2-yl(methyl)amino]-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone

C40H62N7NaO19S — CID 59064934

About sodium (3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-[1,3-dihydroxypropan-2-yl(methyl)amino]-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone

sodium (3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-[1,3-dihydroxypropan-2-yl(methyl)amino]-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone (PubChem CID 59064934) has the molecular formula C40H62N7NaO19S and a molecular weight of 1000.02 g/mol. Its IUPAC name is sodium (3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-[1,3-dihydroxypropan-2-yl(methyl)amino]-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone.

Molecular Properties

• Compound Name: sodium (3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-[1,3-dihydroxypropan-2-yl(methyl)amino]-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone
• PubChem CID: 59064934
• Molecular Formula: C40H62N7NaO19S
• Molecular Weight: 1000.02 g/mol
• Exact Mass: 999.37
• IUPAC Name: sodium (3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-[1,3-dihydroxypropan-2-yl(methyl)amino]-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone
• SMILES: CC1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CCN(C)C(CO)CO)NC(=O)[C@H]([C@H](O)Cc2ccc(O)c(OSOO[O-])c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O.[Na+]
• InChI: InChI=1S/C40H63N7O19S.Na/c1-18-9-23(51)13-41-38(60)33-34(56)19(2)14-47(33)40(62)32(27(54)7-8-45(4)22(16-48)17-49)44-37(59)31(28(55)10-21-5-6-26(53)29(11-21)64-67-66-65-63)43-36(58)25-12-24(52)15-46(25)39(61)30(20(3)50)42-35(18)57;/h5-6,11,18-20,22-25,27-28,30-34,48-56,63H,7-10,12-17H2,1-4H3,(H,41,60)(H,42,57)(H,43,58)(H,44,59);/q;+1/p-1/t18?,19-,20+,23+,24+,25-,27+,28+,30-,31-,32-,33-,34-;/m0./s1
• InChIKey: DYXAYDSSYCVXLK-MLRPWXGRSA-M
• XLogP: -9.98
• TPSA: 393.08 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.02
LogP ≤ 5	-9.98
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-[1,3-dihydroxypropan-2-yl(methyl)amino]-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone?

The IUPAC name of sodium (3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-[1,3-dihydroxypropan-2-yl(methyl)amino]-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone (CID 59064934) is sodium (3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-[1,3-dihydroxypropan-2-yl(methyl)amino]-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone.

What is the SMILES notation for sodium (3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-[1,3-dihydroxypropan-2-yl(methyl)amino]-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone?

The canonical SMILES for sodium (3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-[1,3-dihydroxypropan-2-yl(methyl)amino]-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone is CC1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CCN(C)C(CO)CO)NC(=O)[C@H]([C@H](O)Cc2ccc(O)c(OSOO[O-])c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O.[Na+].

What is the InChIKey of sodium (3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-[1,3-dihydroxypropan-2-yl(methyl)amino]-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone?

The InChIKey is DYXAYDSSYCVXLK-MLRPWXGRSA-M. The full InChI is InChI=1S/C40H63N7O19S.Na/c1-18-9-23(51)13-41-38(60)33-34(56)19(2)14-47(33)40(62)32(27(54)7-8-45(4)22(16-48)17-49)44-37(59)31(28(55)10-21-5-6-26(53)29(11-21)64-67-66-65-63)43-36(58)25-12-24(52)15-46(25)39(61)30(20(3)50)42-35(18)57;/h5-6,11,18-20,22-25,27-28,30-34,48-56,63H,7-10,12-17H2,1-4H3,(H,41,60)(H,42,57)(H,43,58)(H,44,59);/q;+1/p-1/t18?,19-,20+,23+,24+,25-,27+,28+,30-,31-,32-,33-,34-;/m0./s1.

What are the key properties of sodium (3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-[1,3-dihydroxypropan-2-yl(methyl)amino]-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone?

sodium (3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-[1,3-dihydroxypropan-2-yl(methyl)amino]-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone has a molecular weight of 1000.02 g/mol, XLogP of -9.98, 15 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-[1,3-dihydroxypropan-2-yl(methyl)amino]-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone is sourced from PubChem (CID 59064934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).