(2S)-N-[1-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-4,4-difluoro-5,5-dimethyloxan-2-yl]ethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

C25H43F2NO7 — CID 143918721

IUPAC(2S)-N-[1-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-4,4-difluoro-5,5-dimethyloxan-2-yl]ethyl]-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)NC(C)[C@@H]2CC(F)(F)C(C)(C)[C@@H](C[C@@H](COC)OC)O2)O[C@H](C)[C@@H]1C
InChIInChI=1S/C25H43F2NO7/c1-14-11-24(33-9,35-17(4)15(14)2)21(29)22(30)28-16(3)19-12-25(26,27)23(5,6)20(34-19)10-18(32-8)13-31-7/h15-21,29H,1,10-13H2,2-9H3,(H,28,30)/t15-,16?,17-,18+,19+,20-,21-,24-/m1/s1
InChIKeyHZBFMFSUUXCYNE-KOCLOVPASA-N
MW507.62 g/mol
LogP3.07
Rot. Bonds10

About (2S)-N-[1-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-4,4-difluoro-5,5-dimethyloxan-2-yl]ethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

(2S)-N-[1-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-4,4-difluoro-5,5-dimethyloxan-2-yl]ethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide (PubChem CID 143918721) has the molecular formula C25H43F2NO7 and a molecular weight of 507.62 g/mol. Its IUPAC name is (2S)-N-[1-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-4,4-difluoro-5,5-dimethyloxan-2-yl]ethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide.

Molecular Properties

Compound Name(2S)-N-[1-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-4,4-difluoro-5,5-dimethyloxan-2-yl]ethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
PubChem CID143918721
Molecular FormulaC25H43F2NO7
Molecular Weight507.62 g/mol
Exact Mass507.30
IUPAC Name(2S)-N-[1-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-4,4-difluoro-5,5-dimethyloxan-2-yl]ethyl]-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)NC(C)[C@@H]2CC(F)(F)C(C)(C)[C@@H](C[C@@H](COC)OC)O2)O[C@H](C)[C@@H]1C
InChIInChI=1S/C25H43F2NO7/c1-14-11-24(33-9,35-17(4)15(14)2)21(29)22(30)28-16(3)19-12-25(26,27)23(5,6)20(34-19)10-18(32-8)13-31-7/h15-21,29H,1,10-13H2,2-9H3,(H,28,30)/t15-,16?,17-,18+,19+,20-,21-,24-/m1/s1
InChIKeyHZBFMFSUUXCYNE-KOCLOVPASA-N
XLogP3.07
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-N-[1-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-4,4-difluoro-5,5-dimethyloxan-2-yl]ethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide 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
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
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
(2S)-N-[(4R,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-hydroxy-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 11755279
N-[6-(2,3-dihydroxypropyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide
CID 9892314

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-4,4-difluoro-5,5-dimethyloxan-2-yl]ethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
The IUPAC name of (2S)-N-[1-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-4,4-difluoro-5,5-dimethyloxan-2-yl]ethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide (CID 143918721) is (2S)-N-[1-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-4,4-difluoro-5,5-dimethyloxan-2-yl]ethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide.
What is the SMILES notation for (2S)-N-[1-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-4,4-difluoro-5,5-dimethyloxan-2-yl]ethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
The canonical SMILES for (2S)-N-[1-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-4,4-difluoro-5,5-dimethyloxan-2-yl]ethyl]-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)NC(C)[C@@H]2CC(F)(F)C(C)(C)[C@@H](C[C@@H](COC)OC)O2)O[C@H](C)[C@@H]1C.
What is the InChIKey of (2S)-N-[1-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-4,4-difluoro-5,5-dimethyloxan-2-yl]ethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
The InChIKey is HZBFMFSUUXCYNE-KOCLOVPASA-N. The full InChI is InChI=1S/C25H43F2NO7/c1-14-11-24(33-9,35-17(4)15(14)2)21(29)22(30)28-16(3)19-12-25(26,27)23(5,6)20(34-19)10-18(32-8)13-31-7/h15-21,29H,1,10-13H2,2-9H3,(H,28,30)/t15-,16?,17-,18+,19+,20-,21-,24-/m1/s1.
What are the key properties of (2S)-N-[1-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-4,4-difluoro-5,5-dimethyloxan-2-yl]ethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
(2S)-N-[1-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-4,4-difluoro-5,5-dimethyloxan-2-yl]ethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide has a molecular weight of 507.62 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-4,4-difluoro-5,5-dimethyloxan-2-yl]ethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide is sourced from PubChem (CID 143918721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).