(2R)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-hydroxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

C22H39NO9 — CID 132934247

IUPAC(2R)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-hydroxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
SMILESC=C1C[C@](OC)([C@@H](O)C(=O)N[C@@H](O)[C@@H]2C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)CO)O2)O[C@H](C)[C@@H]1C
InChIInChI=1S/C22H39NO9/c1-11-9-22(30-6,32-13(3)12(11)2)18(27)20(29)23-19(28)15-8-16(26)21(4,5)17(31-15)7-14(25)10-24/h12-19,24-28H,1,7-10H2,2-6H3,(H,23,29)/t12-,13-,14+,15+,16-,17-,18+,19+,22-/m1/s1
InChIKeyVAHWJODAAILOLJ-NNSRPOQJSA-N
MW461.55 g/mol
LogP-0.59
Rot. Bonds8

About (2R)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-hydroxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

(2R)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-hydroxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide (PubChem CID 132934247) has the molecular formula C22H39NO9 and a molecular weight of 461.55 g/mol. Its IUPAC name is (2R)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-hydroxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide.

Molecular Properties

Compound Name(2R)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-hydroxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
PubChem CID132934247
Molecular FormulaC22H39NO9
Molecular Weight461.55 g/mol
Exact Mass461.26
IUPAC Name(2R)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-hydroxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
SMILESC=C1C[C@](OC)([C@@H](O)C(=O)N[C@@H](O)[C@@H]2C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)CO)O2)O[C@H](C)[C@@H]1C
InChIInChI=1S/C22H39NO9/c1-11-9-22(30-6,32-13(3)12(11)2)18(27)20(29)23-19(28)15-8-16(26)21(4,5)17(31-15)7-14(25)10-24/h12-19,24-28H,1,7-10H2,2-6H3,(H,23,29)/t12-,13-,14+,15+,16-,17-,18+,19+,22-/m1/s1
InChIKeyVAHWJODAAILOLJ-NNSRPOQJSA-N
XLogP-0.59
TPSA157.94 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.55
LogP ≤ 5-0.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-hydroxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-hydroxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
The IUPAC name of (2R)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-hydroxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide (CID 132934247) is (2R)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-hydroxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide.
What is the SMILES notation for (2R)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-hydroxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
The canonical SMILES for (2R)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-hydroxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide is C=C1C[C@](OC)([C@@H](O)C(=O)N[C@@H](O)[C@@H]2C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)CO)O2)O[C@H](C)[C@@H]1C.
What is the InChIKey of (2R)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-hydroxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
The InChIKey is VAHWJODAAILOLJ-NNSRPOQJSA-N. The full InChI is InChI=1S/C22H39NO9/c1-11-9-22(30-6,32-13(3)12(11)2)18(27)20(29)23-19(28)15-8-16(26)21(4,5)17(31-15)7-14(25)10-24/h12-19,24-28H,1,7-10H2,2-6H3,(H,23,29)/t12-,13-,14+,15+,16-,17-,18+,19+,22-/m1/s1.
What are the key properties of (2R)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-hydroxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
(2R)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-hydroxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide has a molecular weight of 461.55 g/mol, XLogP of -0.59, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-hydroxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide is sourced from PubChem (CID 132934247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).