(2S)-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;methanol

C23H43NO10 — CID 139088508

IUPAC(2S)-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;methanol
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.CO
InChIInChI=1S/C22H39NO9.CH4O/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;1-2/h12-19,24-28H,1,7-10H2,2-6H3,(H,23,29);2H,1H3/t12-,13-,14+,15+,16-,17-,18-,19+,22-;/m1./s1
InChIKeyWLZRDJYQACZQNN-XPBIVIHXSA-N
MW493.59 g/mol
LogP-0.98
Rot. Bonds8

About (2S)-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;methanol

(2S)-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;methanol (PubChem CID 139088508) has the molecular formula C23H43NO10 and a molecular weight of 493.59 g/mol. Its IUPAC name is (2S)-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;methanol.

Molecular Properties

Compound Name(2S)-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;methanol
PubChem CID139088508
Molecular FormulaC23H43NO10
Molecular Weight493.59 g/mol
Exact Mass493.29
IUPAC Name(2S)-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;methanol
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.CO
InChIInChI=1S/C22H39NO9.CH4O/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;1-2/h12-19,24-28H,1,7-10H2,2-6H3,(H,23,29);2H,1H3/t12-,13-,14+,15+,16-,17-,18-,19+,22-;/m1./s1
InChIKeyWLZRDJYQACZQNN-XPBIVIHXSA-N
XLogP-0.98
TPSA178.17 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 5-0.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-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;methanol with MolForge

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Related Compounds

Mycalamide A
CID 10345974
Mycalamide B
CID 11060358
Mycalamide D
CID 21603508
18-O-demethylpederin
CID 138319300
Onnamide F
CID 11114662
Pederin
CID 5381287
Mycalamide C
CID 10002037
Theopederin B
CID 10257500
(2S)-N-{(4R,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-methoxy-7,7-dimethylhexahydropyrano[3,2-d][1,3]dioxin-4-yl}-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylidenetetrahydro-2H-pyran-2-yl]ethanamide (non-preferred name)
CID 44583760
Onnamide F methyl ester
CID 10919171
theopederin E
CID 44583759
(2S)-N-[(4S,4aS,6S,8S,8aR)-6-(hydroxymethyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 9981651

Frequently Asked Questions

What is the IUPAC name of (2S)-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;methanol?
The IUPAC name of (2S)-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;methanol (CID 139088508) is (2S)-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;methanol.
What is the SMILES notation for (2S)-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;methanol?
The canonical SMILES for (2S)-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;methanol 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.CO.
What is the InChIKey of (2S)-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;methanol?
The InChIKey is WLZRDJYQACZQNN-XPBIVIHXSA-N. The full InChI is InChI=1S/C22H39NO9.CH4O/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;1-2/h12-19,24-28H,1,7-10H2,2-6H3,(H,23,29);2H,1H3/t12-,13-,14+,15+,16-,17-,18-,19+,22-;/m1./s1.
What are the key properties of (2S)-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;methanol?
(2S)-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;methanol has a molecular weight of 493.59 g/mol, XLogP of -0.98, 8 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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;methanol is sourced from PubChem (CID 139088508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).