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

C21H37NO7 — CID 138319344

IUPACN-[[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]methyl]-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
SMILESC=C1C[C@](O)(CC(=O)NC[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/C21H37NO7/c1-12-8-21(27,29-14(3)13(12)2)9-19(26)22-10-16-7-17(25)20(4,5)18(28-16)6-15(24)11-23/h13-18,23-25,27H,1,6-11H2,2-5H3,(H,22,26)/t13-,14-,15+,16+,17-,18-,21-/m1/s1
InChIKeyYWJZKKGHAWXBLL-QLCFXWRVSA-N
MW415.53 g/mol
LogP0.47
Rot. Bonds7

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

N-[[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]methyl]-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide (PubChem CID 138319344) has the molecular formula C21H37NO7 and a molecular weight of 415.53 g/mol. Its IUPAC name is N-[[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]methyl]-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide.

Molecular Properties

Compound NameN-[[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]methyl]-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
PubChem CID138319344
Molecular FormulaC21H37NO7
Molecular Weight415.53 g/mol
Exact Mass415.26
IUPAC NameN-[[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]methyl]-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
SMILESC=C1C[C@](O)(CC(=O)NC[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/C21H37NO7/c1-12-8-21(27,29-14(3)13(12)2)9-19(26)22-10-16-7-17(25)20(4,5)18(28-16)6-15(24)11-23/h13-18,23-25,27H,1,6-11H2,2-5H3,(H,22,26)/t13-,14-,15+,16+,17-,18-,21-/m1/s1
InChIKeyYWJZKKGHAWXBLL-QLCFXWRVSA-N
XLogP0.47
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 50.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]methyl]-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
The IUPAC name of N-[[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]methyl]-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide (CID 138319344) is N-[[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]methyl]-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide.
What is the SMILES notation for N-[[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]methyl]-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
The canonical SMILES for N-[[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]methyl]-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide is C=C1C[C@](O)(CC(=O)NC[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 N-[[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]methyl]-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
The InChIKey is YWJZKKGHAWXBLL-QLCFXWRVSA-N. The full InChI is InChI=1S/C21H37NO7/c1-12-8-21(27,29-14(3)13(12)2)9-19(26)22-10-16-7-17(25)20(4,5)18(28-16)6-15(24)11-23/h13-18,23-25,27H,1,6-11H2,2-5H3,(H,22,26)/t13-,14-,15+,16+,17-,18-,21-/m1/s1.
What are the key properties of N-[[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]methyl]-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
N-[[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]methyl]-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide has a molecular weight of 415.53 g/mol, XLogP of 0.47, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]methyl]-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide is sourced from PubChem (CID 138319344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).