(2R,5R)-2-[(1S,3R,4S)-2-amino-5-[(2R,6R)-3-amino-6-ethyloxan-2-yl]oxy-3,6-dihydroxy-4-methylcyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

C21H41N3O8 — CID 118883340

IUPAC(2R,5R)-2-[(1S,3R,4S)-2-amino-5-[(2R,6R)-3-amino-6-ethyloxan-2-yl]oxy-3,6-dihydroxy-4-methylcyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
SMILESCC[C@@H]1CCC(N)[C@@H](OC2C(O)[C@@H](O[C@H]3OC[C@](C)(O)C(NC)C3O)C(N)[C@H](O)[C@@H]2C)O1
InChIInChI=1S/C21H41N3O8/c1-5-10-6-7-11(22)19(30-10)31-16-9(2)13(25)12(23)17(14(16)26)32-20-15(27)18(24-4)21(3,28)8-29-20/h9-20,24-28H,5-8,22-23H2,1-4H3/t9-,10+,11?,12?,13+,14?,15?,16?,17-,18?,19+,20+,21-/m0/s1
InChIKeyPGNGYDFIANCXRE-QXLFINNGSA-N
MW463.57 g/mol
LogP-2.25
Rot. Bonds6

About (2R,5R)-2-[(1S,3R,4S)-2-amino-5-[(2R,6R)-3-amino-6-ethyloxan-2-yl]oxy-3,6-dihydroxy-4-methylcyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

(2R,5R)-2-[(1S,3R,4S)-2-amino-5-[(2R,6R)-3-amino-6-ethyloxan-2-yl]oxy-3,6-dihydroxy-4-methylcyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (PubChem CID 118883340) has the molecular formula C21H41N3O8 and a molecular weight of 463.57 g/mol. Its IUPAC name is (2R,5R)-2-[(1S,3R,4S)-2-amino-5-[(2R,6R)-3-amino-6-ethyloxan-2-yl]oxy-3,6-dihydroxy-4-methylcyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol.

Molecular Properties

Compound Name(2R,5R)-2-[(1S,3R,4S)-2-amino-5-[(2R,6R)-3-amino-6-ethyloxan-2-yl]oxy-3,6-dihydroxy-4-methylcyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
PubChem CID118883340
Molecular FormulaC21H41N3O8
Molecular Weight463.57 g/mol
Exact Mass463.29
IUPAC Name(2R,5R)-2-[(1S,3R,4S)-2-amino-5-[(2R,6R)-3-amino-6-ethyloxan-2-yl]oxy-3,6-dihydroxy-4-methylcyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
SMILESCC[C@@H]1CCC(N)[C@@H](OC2C(O)[C@@H](O[C@H]3OC[C@](C)(O)C(NC)C3O)C(N)[C@H](O)[C@@H]2C)O1
InChIInChI=1S/C21H41N3O8/c1-5-10-6-7-11(22)19(30-10)31-16-9(2)13(25)12(23)17(14(16)26)32-20-15(27)18(24-4)21(3,28)8-29-20/h9-20,24-28H,5-8,22-23H2,1-4H3/t9-,10+,11?,12?,13+,14?,15?,16?,17-,18?,19+,20+,21-/m0/s1
InChIKeyPGNGYDFIANCXRE-QXLFINNGSA-N
XLogP-2.25
TPSA181.91 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500463.57
LogP ≤ 5-2.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (2R,5R)-2-[(1S,3R,4S)-2-amino-5-[(2R,6R)-3-amino-6-ethyloxan-2-yl]oxy-3,6-dihydroxy-4-methylcyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[(1S,3R,4S)-2-amino-5-[(2R,6R)-3-amino-6-ethyloxan-2-yl]oxy-3,6-dihydroxy-4-methylcyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?
The IUPAC name of (2R,5R)-2-[(1S,3R,4S)-2-amino-5-[(2R,6R)-3-amino-6-ethyloxan-2-yl]oxy-3,6-dihydroxy-4-methylcyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (CID 118883340) is (2R,5R)-2-[(1S,3R,4S)-2-amino-5-[(2R,6R)-3-amino-6-ethyloxan-2-yl]oxy-3,6-dihydroxy-4-methylcyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol.
What is the SMILES notation for (2R,5R)-2-[(1S,3R,4S)-2-amino-5-[(2R,6R)-3-amino-6-ethyloxan-2-yl]oxy-3,6-dihydroxy-4-methylcyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?
The canonical SMILES for (2R,5R)-2-[(1S,3R,4S)-2-amino-5-[(2R,6R)-3-amino-6-ethyloxan-2-yl]oxy-3,6-dihydroxy-4-methylcyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol is CC[C@@H]1CCC(N)[C@@H](OC2C(O)[C@@H](O[C@H]3OC[C@](C)(O)C(NC)C3O)C(N)[C@H](O)[C@@H]2C)O1.
What is the InChIKey of (2R,5R)-2-[(1S,3R,4S)-2-amino-5-[(2R,6R)-3-amino-6-ethyloxan-2-yl]oxy-3,6-dihydroxy-4-methylcyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?
The InChIKey is PGNGYDFIANCXRE-QXLFINNGSA-N. The full InChI is InChI=1S/C21H41N3O8/c1-5-10-6-7-11(22)19(30-10)31-16-9(2)13(25)12(23)17(14(16)26)32-20-15(27)18(24-4)21(3,28)8-29-20/h9-20,24-28H,5-8,22-23H2,1-4H3/t9-,10+,11?,12?,13+,14?,15?,16?,17-,18?,19+,20+,21-/m0/s1.
What are the key properties of (2R,5R)-2-[(1S,3R,4S)-2-amino-5-[(2R,6R)-3-amino-6-ethyloxan-2-yl]oxy-3,6-dihydroxy-4-methylcyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?
(2R,5R)-2-[(1S,3R,4S)-2-amino-5-[(2R,6R)-3-amino-6-ethyloxan-2-yl]oxy-3,6-dihydroxy-4-methylcyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol has a molecular weight of 463.57 g/mol, XLogP of -2.25, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[(1S,3R,4S)-2-amino-5-[(2R,6R)-3-amino-6-ethyloxan-2-yl]oxy-3,6-dihydroxy-4-methylcyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol is sourced from PubChem (CID 118883340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).