Desoxymycin

C₂₁H₄₁N₇O₁₁ — CID 11953824

About Desoxymycin

Desoxymycin (PubChem CID 11953824) has the molecular formula C₂₁H₄₁N₇O₁₁ and a molecular weight of 567.60 g/mol. Its IUPAC name is 2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2S,3R,4S,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine.

Molecular Properties

• Compound Name: Desoxymycin
• PubChem CID: 11953824
• Molecular Formula: C₂₁H₄₁N₇O₁₁
• Molecular Weight: 567.60 g/mol
• Exact Mass: 567.29
• IUPAC Name: 2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2S,3R,4S,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
• SMILES: CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@@H]2CO)O[C@@H](CO)[C@H](O)[C@H]1O
• InChI: InChI=1S/C21H41N7O11/c1-5-6(3-29)16(38-18-10(26-2)14(34)11(31)7(4-30)37-18)19(36-5)39-17-9(28-21(24)25)12(32)8(27-20(22)23)13(33)15(17)35/h5-19,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16+,17+,18-,19-/m0/s1
• InChIKey: RUQATQQNXCPTLL-PQMJGINDSA-N
• XLogP: -7.48
• TPSA: 319.36 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	-7.48
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Desoxymycin?

The IUPAC name of Desoxymycin (CID 11953824) is 2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2S,3R,4S,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine.

What is the SMILES notation for Desoxymycin?

The canonical SMILES for Desoxymycin is CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@@H]2CO)O[C@@H](CO)[C@H](O)[C@H]1O.

What is the InChIKey of Desoxymycin?

The InChIKey is RUQATQQNXCPTLL-PQMJGINDSA-N. The full InChI is InChI=1S/C21H41N7O11/c1-5-6(3-29)16(38-18-10(26-2)14(34)11(31)7(4-30)37-18)19(36-5)39-17-9(28-21(24)25)12(32)8(27-20(22)23)13(33)15(17)35/h5-19,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16+,17+,18-,19-/m0/s1.

What are the key properties of Desoxymycin?

Desoxymycin has a molecular weight of 567.60 g/mol, XLogP of -7.48, 9 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for Desoxymycin is sourced from PubChem (CID 11953824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11953824 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3133 — approved-drug record (CC BY-SA 4.0)

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