(1S,7S,10R,11S,12S)-3-[1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C26H38FNO7 — CID 90863650

IUPAC(1S,7S,10R,11S,12S)-3-[1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCc1nc(C=C(F)C2C[C@@H]3OC3(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)co1
InChIInChI=1S/C26H38FNO7/c1-14-8-7-9-26(6)21(35-26)11-19(18(27)10-17-13-33-16(3)28-17)34-22(30)12-20(29)25(4,5)24(32)15(2)23(14)31/h10,13-15,19-21,23,29,31H,7-9,11-12H2,1-6H3/t14-,15+,19?,20-,21-,23-,26?/m0/s1
InChIKeyOVHMPAINMJZKPU-HSBTYNDXSA-N
MW495.59 g/mol
LogP3.92
Rot. Bonds2

About (1S,7S,10R,11S,12S)-3-[1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

(1S,7S,10R,11S,12S)-3-[1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 90863650) has the molecular formula C26H38FNO7 and a molecular weight of 495.59 g/mol. Its IUPAC name is (1S,7S,10R,11S,12S)-3-[1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(1S,7S,10R,11S,12S)-3-[1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID90863650
Molecular FormulaC26H38FNO7
Molecular Weight495.59 g/mol
Exact Mass495.26
IUPAC Name(1S,7S,10R,11S,12S)-3-[1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCc1nc(C=C(F)C2C[C@@H]3OC3(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)co1
InChIInChI=1S/C26H38FNO7/c1-14-8-7-9-26(6)21(35-26)11-19(18(27)10-17-13-33-16(3)28-17)34-22(30)12-20(29)25(4,5)24(32)15(2)23(14)31/h10,13-15,19-21,23,29,31H,7-9,11-12H2,1-6H3/t14-,15+,19?,20-,21-,23-,26?/m0/s1
InChIKeyOVHMPAINMJZKPU-HSBTYNDXSA-N
XLogP3.92
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,7S,10R,11S,12S)-3-[1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-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

3-[1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 72763537
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,7S,10R,11S,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 87797789
(3S,7S,10R,11S,12R,16R)-10-ethyl-3-[(Z)-1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,13,17-trioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 10301187
(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
(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
(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
(1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-[2-(aminomethyl)-1,3-oxazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 11191382
(1S,3S,7S,10R,11S,12S,16S)-3-[1-chloro-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 87798265

Frequently Asked Questions

What is the IUPAC name of (1S,7S,10R,11S,12S)-3-[1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (1S,7S,10R,11S,12S)-3-[1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 90863650) is (1S,7S,10R,11S,12S)-3-[1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (1S,7S,10R,11S,12S)-3-[1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (1S,7S,10R,11S,12S)-3-[1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is Cc1nc(C=C(F)C2C[C@@H]3OC3(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)co1.
What is the InChIKey of (1S,7S,10R,11S,12S)-3-[1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is OVHMPAINMJZKPU-HSBTYNDXSA-N. The full InChI is InChI=1S/C26H38FNO7/c1-14-8-7-9-26(6)21(35-26)11-19(18(27)10-17-13-33-16(3)28-17)34-22(30)12-20(29)25(4,5)24(32)15(2)23(14)31/h10,13-15,19-21,23,29,31H,7-9,11-12H2,1-6H3/t14-,15+,19?,20-,21-,23-,26?/m0/s1.
What are the key properties of (1S,7S,10R,11S,12S)-3-[1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
(1S,7S,10R,11S,12S)-3-[1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 495.59 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,10R,11S,12S)-3-[1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 90863650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).