(3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4S,5S,6R)-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one

C28H55N5O13 — CID 158296172

About (3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4S,5S,6R)-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one

(3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4S,5S,6R)-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one (PubChem CID 158296172) has the molecular formula C28H55N5O13 and a molecular weight of 669.77 g/mol. Its IUPAC name is (3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4S,5S,6R)-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one.

Molecular Properties

• Compound Name: (3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4S,5S,6R)-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one
• PubChem CID: 158296172
• Molecular Formula: C28H55N5O13
• Molecular Weight: 669.77 g/mol
• Exact Mass: 669.38
• IUPAC Name: (3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4S,5S,6R)-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one
• SMILES: CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](CC(=O)[C@@H](O)CCN)C[C@H](N)C(O[C@H]3O[C@H](CNCC(O)CCN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)OC[C@]1(C)O
• InChI: InChI=1S/C28H55N5O13/c1-28(42)11-43-26(22(41)25(28)32-2)45-23-12(8-16(36)15(35)4-6-30)7-14(31)24(21(23)40)46-27-20(39)19(38)18(37)17(44-27)10-33-9-13(34)3-5-29/h12-15,17-27,32-35,37-42H,3-11,29-31H2,1-2H3/t12-,13?,14-,15-,17+,18+,19-,20+,21+,22+,23-,24?,25+,26+,27+,28-/m0/s1
• InChIKey: LIJYMZPTWPBTSX-UPZCACTFSA-N
• XLogP: -6.70
• TPSA: 317.95 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.77
LogP ≤ 5	-6.70
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4S,5S,6R)-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one?

The IUPAC name of (3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4S,5S,6R)-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one (CID 158296172) is (3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4S,5S,6R)-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one.

What is the SMILES notation for (3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4S,5S,6R)-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one?

The canonical SMILES for (3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4S,5S,6R)-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one is CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](CC(=O)[C@@H](O)CCN)C[C@H](N)C(O[C@H]3O[C@H](CNCC(O)CCN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)OC[C@]1(C)O.

What is the InChIKey of (3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4S,5S,6R)-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one?

The InChIKey is LIJYMZPTWPBTSX-UPZCACTFSA-N. The full InChI is InChI=1S/C28H55N5O13/c1-28(42)11-43-26(22(41)25(28)32-2)45-23-12(8-16(36)15(35)4-6-30)7-14(31)24(21(23)40)46-27-20(39)19(38)18(37)17(44-27)10-33-9-13(34)3-5-29/h12-15,17-27,32-35,37-42H,3-11,29-31H2,1-2H3/t12-,13?,14-,15-,17+,18+,19-,20+,21+,22+,23-,24?,25+,26+,27+,28-/m0/s1.

What are the key properties of (3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4S,5S,6R)-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one?

(3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4S,5S,6R)-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one has a molecular weight of 669.77 g/mol, XLogP of -6.70, 16 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4S,5S,6R)-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one is sourced from PubChem (CID 158296172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).