(1S,3S,7S,10R,11S,12S,16R)-10-ethyl-3-[(E)-1-fluoro-2-pyridin-2-ylethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C28H40FNO6 — CID 10391457

IUPAC(1S,3S,7S,10R,11S,12S,16R)-10-ethyl-3-[(E)-1-fluoro-2-pyridin-2-ylethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](/C(F)=C\c2ccccn2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C28H40FNO6/c1-6-19-25(33)17(2)10-9-12-28(5)23(36-28)15-21(20(29)14-18-11-7-8-13-30-18)35-24(32)16-22(31)27(3,4)26(19)34/h7-8,11,13-14,17,19,21-23,25,31,33H,6,9-10,12,15-16H2,1-5H3/b20-14+/t17-,19+,21-,22-,23-,25-,28+/m0/s1
InChIKeyZNCCJSKMOCINCD-QFUKGOMDSA-N
MW505.63 g/mol
LogP4.40
Rot. Bonds3

About (1S,3S,7S,10R,11S,12S,16R)-10-ethyl-3-[(E)-1-fluoro-2-pyridin-2-ylethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

(1S,3S,7S,10R,11S,12S,16R)-10-ethyl-3-[(E)-1-fluoro-2-pyridin-2-ylethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 10391457) has the molecular formula C28H40FNO6 and a molecular weight of 505.63 g/mol. Its IUPAC name is (1S,3S,7S,10R,11S,12S,16R)-10-ethyl-3-[(E)-1-fluoro-2-pyridin-2-ylethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(1S,3S,7S,10R,11S,12S,16R)-10-ethyl-3-[(E)-1-fluoro-2-pyridin-2-ylethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID10391457
Molecular FormulaC28H40FNO6
Molecular Weight505.63 g/mol
Exact Mass505.28
IUPAC Name(1S,3S,7S,10R,11S,12S,16R)-10-ethyl-3-[(E)-1-fluoro-2-pyridin-2-ylethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](/C(F)=C\c2ccccn2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C28H40FNO6/c1-6-19-25(33)17(2)10-9-12-28(5)23(36-28)15-21(20(29)14-18-11-7-8-13-30-18)35-24(32)16-22(31)27(3,4)26(19)34/h7-8,11,13-14,17,19,21-23,25,31,33H,6,9-10,12,15-16H2,1-5H3/b20-14+/t17-,19+,21-,22-,23-,25-,28+/m0/s1
InChIKeyZNCCJSKMOCINCD-QFUKGOMDSA-N
XLogP4.40
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.63
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,3S,7S,10R,11S,12S,16R)-10-ethyl-3-[(E)-1-fluoro-2-pyridin-2-ylethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione with MolForge

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Related Compounds

(1S,3S,7S,10R,11S,12S,16R)-10-ethyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(1-pyridin-2-ylprop-1-en-2-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 87584599
(10R,11S,12S,16R)-10-ethyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(1-pyridin-2-ylprop-1-en-2-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 173215212
(1S,3S,7S,12S,16R)-10-ethyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(1-pyridin-2-ylprop-1-en-2-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 87695907
(1S,3S,7S,10R,11R,12R,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-propyl-3-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 25151678
(1S,3S,7S,10R,11R,12R,16S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-propyl-3-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 25151499
(3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-propyl-3-(1-pyridin-2-ylprop-1-en-2-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 90984970
(1S,3S,7S,10R,11S,12S,16R)-10-ethyl-7,11-dihydroxy-12,16-dimethyl-3-(1-pyridin-2-ylprop-1-en-2-yl)spiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione
CID 87873737
(3S,7S,10R,11S,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-3-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 11555337
(1S,3S,10R,11S,12S,16R)-10-ethyl-3-[1-fluoro-2-[2-(hydroxymethyl)-1,3-thiazol-4-yl]ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 87852510
3-(1-fluoro-2-pyridin-2-ylethenyl)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 142652913
3-(1-fluoro-2-pyridin-2-ylethenyl)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 142652970
(3S,7S,10R,11S,12S)-10-ethyl-3-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-12,16-dimethylspiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione
CID 11678246

Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S,10R,11S,12S,16R)-10-ethyl-3-[(E)-1-fluoro-2-pyridin-2-ylethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (1S,3S,7S,10R,11S,12S,16R)-10-ethyl-3-[(E)-1-fluoro-2-pyridin-2-ylethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 10391457) is (1S,3S,7S,10R,11S,12S,16R)-10-ethyl-3-[(E)-1-fluoro-2-pyridin-2-ylethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (1S,3S,7S,10R,11S,12S,16R)-10-ethyl-3-[(E)-1-fluoro-2-pyridin-2-ylethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (1S,3S,7S,10R,11S,12S,16R)-10-ethyl-3-[(E)-1-fluoro-2-pyridin-2-ylethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](/C(F)=C\c2ccccn2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H]1O.
What is the InChIKey of (1S,3S,7S,10R,11S,12S,16R)-10-ethyl-3-[(E)-1-fluoro-2-pyridin-2-ylethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is ZNCCJSKMOCINCD-QFUKGOMDSA-N. The full InChI is InChI=1S/C28H40FNO6/c1-6-19-25(33)17(2)10-9-12-28(5)23(36-28)15-21(20(29)14-18-11-7-8-13-30-18)35-24(32)16-22(31)27(3,4)26(19)34/h7-8,11,13-14,17,19,21-23,25,31,33H,6,9-10,12,15-16H2,1-5H3/b20-14+/t17-,19+,21-,22-,23-,25-,28+/m0/s1.
What are the key properties of (1S,3S,7S,10R,11S,12S,16R)-10-ethyl-3-[(E)-1-fluoro-2-pyridin-2-ylethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
(1S,3S,7S,10R,11S,12S,16R)-10-ethyl-3-[(E)-1-fluoro-2-pyridin-2-ylethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 505.63 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7S,10R,11S,12S,16R)-10-ethyl-3-[(E)-1-fluoro-2-pyridin-2-ylethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 10391457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).