2-[(1R)-1-[(2R,3R,5S)-5-[(1R,2R,5S)-3-amino-2-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxy-2-oxohexyl)cyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]ethyl]guanidine

C26H49N5O12 — CID 161422387

About 2-[(1R)-1-[(2R,3R,5S)-5-[(1R,2R,5S)-3-amino-2-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxy-2-oxohexyl)cyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]ethyl]guanidine

2-[(1R)-1-[(2R,3R,5S)-5-[(1R,2R,5S)-3-amino-2-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxy-2-oxohexyl)cyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]ethyl]guanidine (PubChem CID 161422387) has the molecular formula C26H49N5O12 and a molecular weight of 623.70 g/mol. Its IUPAC name is 2-[(1R)-1-[(2R,3R,5S)-5-[(1R,2R,5S)-3-amino-2-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxy-2-oxohexyl)cyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]ethyl]guanidine.

Molecular Properties

• Compound Name: 2-[(1R)-1-[(2R,3R,5S)-5-[(1R,2R,5S)-3-amino-2-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxy-2-oxohexyl)cyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]ethyl]guanidine
• PubChem CID: 161422387
• Molecular Formula: C26H49N5O12
• Molecular Weight: 623.70 g/mol
• Exact Mass: 623.34
• IUPAC Name: 2-[(1R)-1-[(2R,3R,5S)-5-[(1R,2R,5S)-3-amino-2-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxy-2-oxohexyl)cyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]ethyl]guanidine
• SMILES: CCCC(O)C(=O)C[C@@H]1CC(N)[C@@H](O[C@H]2OC([C@@H](C)O)[C@@H](O)[C@H](O)C2N)[C@H](O[C@@H]2O[C@H]([C@@H](C)N=C(N)N)[C@H](O)C2O)C1O
• InChI: InChI=1S/C26H49N5O12/c1-4-5-12(33)13(34)7-10-6-11(27)22(42-24-14(28)16(36)17(37)21(41-24)9(3)32)23(15(10)35)43-25-19(39)18(38)20(40-25)8(2)31-26(29)30/h8-12,14-25,32-33,35-39H,4-7,27-28H2,1-3H3,(H4,29,30,31)/t8-,9-,10+,11?,12?,14?,15?,16-,17+,18-,19?,20-,21?,22-,23-,24-,25+/m1/s1
• InChIKey: HKLMZNVBGQADCE-VSZZMMLYSA-N
• XLogP: -5.15
• TPSA: 312.04 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	623.70
LogP ≤ 5	-5.15
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

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 2-[(1R)-1-[(2R,3R,5S)-5-[(1R,2R,5S)-3-amino-2-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxy-2-oxohexyl)cyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]ethyl]guanidine?

The IUPAC name of 2-[(1R)-1-[(2R,3R,5S)-5-[(1R,2R,5S)-3-amino-2-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxy-2-oxohexyl)cyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]ethyl]guanidine (CID 161422387) is 2-[(1R)-1-[(2R,3R,5S)-5-[(1R,2R,5S)-3-amino-2-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxy-2-oxohexyl)cyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]ethyl]guanidine.

What is the SMILES notation for 2-[(1R)-1-[(2R,3R,5S)-5-[(1R,2R,5S)-3-amino-2-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxy-2-oxohexyl)cyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]ethyl]guanidine?

The canonical SMILES for 2-[(1R)-1-[(2R,3R,5S)-5-[(1R,2R,5S)-3-amino-2-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxy-2-oxohexyl)cyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]ethyl]guanidine is CCCC(O)C(=O)C[C@@H]1CC(N)[C@@H](O[C@H]2OC([C@@H](C)O)[C@@H](O)[C@H](O)C2N)[C@H](O[C@@H]2O[C@H]([C@@H](C)N=C(N)N)[C@H](O)C2O)C1O.

What is the InChIKey of 2-[(1R)-1-[(2R,3R,5S)-5-[(1R,2R,5S)-3-amino-2-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxy-2-oxohexyl)cyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]ethyl]guanidine?

The InChIKey is HKLMZNVBGQADCE-VSZZMMLYSA-N. The full InChI is InChI=1S/C26H49N5O12/c1-4-5-12(33)13(34)7-10-6-11(27)22(42-24-14(28)16(36)17(37)21(41-24)9(3)32)23(15(10)35)43-25-19(39)18(38)20(40-25)8(2)31-26(29)30/h8-12,14-25,32-33,35-39H,4-7,27-28H2,1-3H3,(H4,29,30,31)/t8-,9-,10+,11?,12?,14?,15?,16-,17+,18-,19?,20-,21?,22-,23-,24-,25+/m1/s1.

What are the key properties of 2-[(1R)-1-[(2R,3R,5S)-5-[(1R,2R,5S)-3-amino-2-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxy-2-oxohexyl)cyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]ethyl]guanidine?

2-[(1R)-1-[(2R,3R,5S)-5-[(1R,2R,5S)-3-amino-2-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxy-2-oxohexyl)cyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]ethyl]guanidine has a molecular weight of 623.70 g/mol, XLogP of -5.15, 12 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-[(2R,3R,5S)-5-[(1R,2R,5S)-3-amino-2-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxy-2-oxohexyl)cyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]ethyl]guanidine is sourced from PubChem (CID 161422387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).