Sulfomyxin

C₅₃H₉₂N₁₆O₁₃ — CID 3083710

About Sulfomyxin

Sulfomyxin (PubChem CID 3083710) has the molecular formula C₅₃H₉₂N₁₆O₁₃ and a molecular weight of 1161.42 g/mol. Its IUPAC name is N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]hexanamide.

Molecular Properties

• Compound Name: Sulfomyxin
• PubChem CID: 3083710
• Molecular Formula: C₅₃H₉₂N₁₆O₁₃
• Molecular Weight: 1161.42 g/mol
• Exact Mass: 1160.70
• IUPAC Name: N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]hexanamide
• SMILES: CCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
• InChI: InChI=1S/C53H92N16O13/c1-6-7-9-14-41(72)60-33(15-21-54)48(77)69-43(31(5)71)53(82)65-36(18-24-57)45(74)64-38-20-26-59-52(81)42(30(4)70)68-49(78)37(19-25-58)62-44(73)34(16-22-55)63-50(79)39(27-29(2)3)66-51(80)40(28-32-12-10-8-11-13-32)67-46(75)35(17-23-56)61-47(38)76/h8,10-13,29-31,33-40,42-43,70-71H,6-7,9,14-28,54-58H2,1-5H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,80)(H,67,75)(H,68,78)(H,69,77)/t30-,31-,33+,34+,35+,36+,37+,38+,39+,40+,42+,43+/m1/s1
• InChIKey: IBXMIMUNGWUQJT-LBLHMCFUSA-N
• XLogP: -6.27
• TPSA: 490.66 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.42
LogP ≤ 5	-6.27
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Sulfomyxin?

The IUPAC name of Sulfomyxin (CID 3083710) is N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]hexanamide.

What is the SMILES notation for Sulfomyxin?

The canonical SMILES for Sulfomyxin is CCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.

What is the InChIKey of Sulfomyxin?

The InChIKey is IBXMIMUNGWUQJT-LBLHMCFUSA-N. The full InChI is InChI=1S/C53H92N16O13/c1-6-7-9-14-41(72)60-33(15-21-54)48(77)69-43(31(5)71)53(82)65-36(18-24-57)45(74)64-38-20-26-59-52(81)42(30(4)70)68-49(78)37(19-25-58)62-44(73)34(16-22-55)63-50(79)39(27-29(2)3)66-51(80)40(28-32-12-10-8-11-13-32)67-46(75)35(17-23-56)61-47(38)76/h8,10-13,29-31,33-40,42-43,70-71H,6-7,9,14-28,54-58H2,1-5H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,80)(H,67,75)(H,68,78)(H,69,77)/t30-,31-,33+,34+,35+,36+,37+,38+,39+,40+,42+,43+/m1/s1.

What are the key properties of Sulfomyxin?

Sulfomyxin has a molecular weight of 1161.42 g/mol, XLogP of -6.27, 27 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for Sulfomyxin is sourced from PubChem (CID 3083710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3083710 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5623 — approved-drug record (CC BY-SA 4.0)

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