(4S,7R,8S,9S,13E,16S)-13-chloro-16-[(Z)-1-fluoro-2-pyridin-2-ylethenyl]-4,8-dihydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione

C26H35ClFNO5 — CID 10206955

IUPAC(4S,7R,8S,9S,13E,16S)-13-chloro-16-[(Z)-1-fluoro-2-pyridin-2-ylethenyl]-4,8-dihydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC[C@H]1CCC/C(Cl)=C\C[C@@H](/C(F)=C/c2ccccn2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O
InChIInChI=1S/C26H35ClFNO5/c1-16-8-7-9-18(27)11-12-21(20(28)14-19-10-5-6-13-29-19)34-23(31)15-22(30)26(3,4)25(33)17(2)24(16)32/h5-6,10-11,13-14,16-17,21-22,24,30,32H,7-9,12,15H2,1-4H3/b18-11+,20-14-/t16-,17+,21-,22-,24-/m0/s1
InChIKeyUZPVWVWIJMORQB-BPNPJANRSA-N
MW496.02 g/mol
LogP4.98
Rot. Bonds2

About (4S,7R,8S,9S,13E,16S)-13-chloro-16-[(Z)-1-fluoro-2-pyridin-2-ylethenyl]-4,8-dihydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione

(4S,7R,8S,9S,13E,16S)-13-chloro-16-[(Z)-1-fluoro-2-pyridin-2-ylethenyl]-4,8-dihydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 10206955) has the molecular formula C26H35ClFNO5 and a molecular weight of 496.02 g/mol. Its IUPAC name is (4S,7R,8S,9S,13E,16S)-13-chloro-16-[(Z)-1-fluoro-2-pyridin-2-ylethenyl]-4,8-dihydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,13E,16S)-13-chloro-16-[(Z)-1-fluoro-2-pyridin-2-ylethenyl]-4,8-dihydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID10206955
Molecular FormulaC26H35ClFNO5
Molecular Weight496.02 g/mol
Exact Mass495.22
IUPAC Name(4S,7R,8S,9S,13E,16S)-13-chloro-16-[(Z)-1-fluoro-2-pyridin-2-ylethenyl]-4,8-dihydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC[C@H]1CCC/C(Cl)=C\C[C@@H](/C(F)=C/c2ccccn2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O
InChIInChI=1S/C26H35ClFNO5/c1-16-8-7-9-18(27)11-12-21(20(28)14-19-10-5-6-13-29-19)34-23(31)15-22(30)26(3,4)25(33)17(2)24(16)32/h5-6,10-11,13-14,16-17,21-22,24,30,32H,7-9,12,15H2,1-4H3/b18-11+,20-14-/t16-,17+,21-,22-,24-/m0/s1
InChIKeyUZPVWVWIJMORQB-BPNPJANRSA-N
XLogP4.98
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.02
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S,7R,8S,9S,13E,16S)-13-chloro-16-[(Z)-1-fluoro-2-pyridin-2-ylethenyl]-4,8-dihydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione with MolForge

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Related Compounds

(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(1-pyridin-2-ylprop-1-en-2-yl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 90752548
16-(1-fluoro-2-pyridin-2-ylethenyl)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-(oxiran-2-ylmethyl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 151871802
(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
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10141722
(4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 10256240
(4S,7R,8S,9R,13Z)-7-but-3-ynyl-13-ethyl-4,8-dihydroxy-5,5,9-trimethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 23351622
(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,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
(4S,7R,8S,9S,13Z,16S)-16-[(Z)-1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 10345698
6,10-dihydroxy-7,7,9,11,15-pentamethyl-2-(1-pyridin-2-ylprop-1-en-2-yl)-16-oxa-3-azabicyclo[13.1.0]hexadecane-4,8-dione
CID 74956323
(1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadecane-5,9-dione
CID 90823685

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,13E,16S)-13-chloro-16-[(Z)-1-fluoro-2-pyridin-2-ylethenyl]-4,8-dihydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,13E,16S)-13-chloro-16-[(Z)-1-fluoro-2-pyridin-2-ylethenyl]-4,8-dihydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione (CID 10206955) is (4S,7R,8S,9S,13E,16S)-13-chloro-16-[(Z)-1-fluoro-2-pyridin-2-ylethenyl]-4,8-dihydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,13E,16S)-13-chloro-16-[(Z)-1-fluoro-2-pyridin-2-ylethenyl]-4,8-dihydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,13E,16S)-13-chloro-16-[(Z)-1-fluoro-2-pyridin-2-ylethenyl]-4,8-dihydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione is C[C@H]1CCC/C(Cl)=C\C[C@@H](/C(F)=C/c2ccccn2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O.
What is the InChIKey of (4S,7R,8S,9S,13E,16S)-13-chloro-16-[(Z)-1-fluoro-2-pyridin-2-ylethenyl]-4,8-dihydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is UZPVWVWIJMORQB-BPNPJANRSA-N. The full InChI is InChI=1S/C26H35ClFNO5/c1-16-8-7-9-18(27)11-12-21(20(28)14-19-10-5-6-13-29-19)34-23(31)15-22(30)26(3,4)25(33)17(2)24(16)32/h5-6,10-11,13-14,16-17,21-22,24,30,32H,7-9,12,15H2,1-4H3/b18-11+,20-14-/t16-,17+,21-,22-,24-/m0/s1.
What are the key properties of (4S,7R,8S,9S,13E,16S)-13-chloro-16-[(Z)-1-fluoro-2-pyridin-2-ylethenyl]-4,8-dihydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
(4S,7R,8S,9S,13E,16S)-13-chloro-16-[(Z)-1-fluoro-2-pyridin-2-ylethenyl]-4,8-dihydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 496.02 g/mol, XLogP of 4.98, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,13E,16S)-13-chloro-16-[(Z)-1-fluoro-2-pyridin-2-ylethenyl]-4,8-dihydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 10206955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).