(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

C28H40FNO6S — CID 11678246

IUPAC(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
SMILESCC[C@H]1C(=O)C2(CCC2)[C@@H](O)CC(=O)O[C@H](/C(F)=C/c2csc(C)n2)CC2OC2(C)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C28H40FNO6S/c1-5-19-25(33)16(2)8-6-9-27(4)23(36-27)13-21(20(29)12-18-15-37-17(3)30-18)35-24(32)14-22(31)28(26(19)34)10-7-11-28/h12,15-16,19,21-23,25,31,33H,5-11,13-14H2,1-4H3/b20-12-/t16-,19+,21-,22-,23?,25-,27?/m0/s1
InChIKeyLHJBZPZAICBUDX-INTNZKGQSA-N
MW537.69 g/mol
LogP4.92
Rot. Bonds3

About (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

(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 (PubChem CID 11678246) has the molecular formula C28H40FNO6S and a molecular weight of 537.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11678246
Molecular FormulaC28H40FNO6S
Molecular Weight537.69 g/mol
Exact Mass537.26
IUPAC Name(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
SMILESCC[C@H]1C(=O)C2(CCC2)[C@@H](O)CC(=O)O[C@H](/C(F)=C/c2csc(C)n2)CC2OC2(C)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C28H40FNO6S/c1-5-19-25(33)16(2)8-6-9-27(4)23(36-27)13-21(20(29)12-18-15-37-17(3)30-18)35-24(32)14-22(31)28(26(19)34)10-7-11-28/h12,15-16,19,21-23,25,31,33H,5-11,13-14H2,1-4H3/b20-12-/t16-,19+,21-,22-,23?,25-,27?/m0/s1
InChIKeyLHJBZPZAICBUDX-INTNZKGQSA-N
XLogP4.92
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.69
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,7R,10R,11S,12R)-3-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-10,12,16-trimethylspiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione
CID 10174732
3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 54470221
(3S,7S,10R,11S,12S)-3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 87798164
(3S,7R,10R,11S,12S)-3-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 22770856
3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 73046524
(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
(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
(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
(1R,3S,7S,10R,11S,12S,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 91546577
(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 125463313
(1S,7S,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 59131072
(5S,9S,11Z,16S,17S,18R)-18-ethyl-5,17-dihydroxy-12,16-dimethyl-9-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8-oxaspiro[3.15]nonadec-11-ene-7,19-dione
CID 11504530

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1C(=O)C2(CCC2)[C@@H](O)CC(=O)O[C@H](/C(F)=C/c2csc(C)n2)CC2OC2(C)CCC[C@H](C)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is LHJBZPZAICBUDX-INTNZKGQSA-N. The full InChI is InChI=1S/C28H40FNO6S/c1-5-19-25(33)16(2)8-6-9-27(4)23(36-27)13-21(20(29)12-18-15-37-17(3)30-18)35-24(32)14-22(31)28(26(19)34)10-7-11-28/h12,15-16,19,21-23,25,31,33H,5-11,13-14H2,1-4H3/b20-12-/t16-,19+,21-,22-,23?,25-,27?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 537.69 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11678246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).