[(1R,5R,16R)-5,14,16-trimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)-11,15-dioxo-6-oxa-10-azatricyclo[12.3.1.05,7]octadecan-17-yl] hypofluorite

C27H35FN2O4S — CID 142001512

IUPAC[(1R,5R,16R)-5,14,16-trimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)-11,15-dioxo-6-oxa-10-azatricyclo[12.3.1.05,7]octadecan-17-yl] hypofluorite
SMILESCc1nc2cc(C3CC4O[C@]4(C)CCC[C@@H]4CC(C)(CCC(=O)N3)C(=O)[C@H](C)C4OF)ccc2s1
InChIInChI=1S/C27H35FN2O4S/c1-15-24(34-28)18-6-5-10-27(4)22(33-27)13-19(17-7-8-21-20(12-17)29-16(2)35-21)30-23(31)9-11-26(3,14-18)25(15)32/h7-8,12,15,18-19,22,24H,5-6,9-11,13-14H2,1-4H3,(H,30,31)/t15-,18-,19?,22?,24?,26?,27-/m1/s1
InChIKeyRRXDTLABXOOITO-VMOWWQAZSA-N
MW502.65 g/mol
LogP5.77
Rot. Bonds2

About [(1R,5R,16R)-5,14,16-trimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)-11,15-dioxo-6-oxa-10-azatricyclo[12.3.1.05,7]octadecan-17-yl] hypofluorite

[(1R,5R,16R)-5,14,16-trimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)-11,15-dioxo-6-oxa-10-azatricyclo[12.3.1.05,7]octadecan-17-yl] hypofluorite (PubChem CID 142001512) has the molecular formula C27H35FN2O4S and a molecular weight of 502.65 g/mol. Its IUPAC name is [(1R,5R,16R)-5,14,16-trimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)-11,15-dioxo-6-oxa-10-azatricyclo[12.3.1.05,7]octadecan-17-yl] hypofluorite.

Molecular Properties

Compound Name[(1R,5R,16R)-5,14,16-trimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)-11,15-dioxo-6-oxa-10-azatricyclo[12.3.1.05,7]octadecan-17-yl] hypofluorite
PubChem CID142001512
Molecular FormulaC27H35FN2O4S
Molecular Weight502.65 g/mol
Exact Mass502.23
IUPAC Name[(1R,5R,16R)-5,14,16-trimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)-11,15-dioxo-6-oxa-10-azatricyclo[12.3.1.05,7]octadecan-17-yl] hypofluorite
SMILESCc1nc2cc(C3CC4O[C@]4(C)CCC[C@@H]4CC(C)(CCC(=O)N3)C(=O)[C@H](C)C4OF)ccc2s1
InChIInChI=1S/C27H35FN2O4S/c1-15-24(34-28)18-6-5-10-27(4)22(33-27)13-19(17-7-8-21-20(12-17)29-16(2)35-21)30-23(31)9-11-26(3,14-18)25(15)32/h7-8,12,15,18-19,22,24H,5-6,9-11,13-14H2,1-4H3,(H,30,31)/t15-,18-,19?,22?,24?,26?,27-/m1/s1
InChIKeyRRXDTLABXOOITO-VMOWWQAZSA-N
XLogP5.77
TPSA80.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.65
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,5R,16R)-5,14,16-trimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)-11,15-dioxo-6-oxa-10-azatricyclo[12.3.1.05,7]octadecan-17-yl] hypofluorite 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

(4E,7S,11S,14R,15S,16S)-4-fluoro-11,15-dihydroxy-12,12,14,16-tetramethyl-7-(2-methyl-1,3-benzothiazol-5-yl)-1-oxa-8-azacyclohexadec-4-ene-9,13-dione
CID 69957488
(4Z,7S,11S,14R,15S,16S)-4-fluoro-11,15-dihydroxy-12,12,14,16-tetramethyl-7-(2-methyl-1,3-benzothiazol-5-yl)-1-oxa-8-azacyclohexadec-4-ene-9,13-dione
CID 69971078
(1S,5S,6S,7R,10S,14S,16S)-1-fluoro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-(2-methyl-1,3-benzothiazol-5-yl)-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione
CID 88042663
(1R,5S,6S,7R,10S,14S,16R)-1-fluoro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione
CID 88072609
(1S,5S,6S,7R,10S,14S,16S)-1-fluoro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione
CID 88072710
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-10-prop-2-enyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 11512237
(1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-10-prop-2-enyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 11526751
(1R,3S,7S,10R,11S,12S,16S)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-10-prop-2-enyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 11678309
6,10-Dihydroxy-7,7,9,11,15-pentamethyl-2-(2-methyl-1,3-benzothiazol-5-yl)-16-oxa-3-azabicyclo[13.1.0]hexadecane-4,8-dione
CID 44223775
8,8-Dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-azacyclohexadec-13-ene-2,6-dione
CID 57200738
8,8-Dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-(3-methylbut-2-enyl)-1-azacyclohexadec-13-ene-2,6-dione
CID 57204922
7-But-3-enyl-8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-azacyclohexadec-13-ene-2,6-dione
CID 57302767

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,16R)-5,14,16-trimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)-11,15-dioxo-6-oxa-10-azatricyclo[12.3.1.05,7]octadecan-17-yl] hypofluorite?
The IUPAC name of [(1R,5R,16R)-5,14,16-trimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)-11,15-dioxo-6-oxa-10-azatricyclo[12.3.1.05,7]octadecan-17-yl] hypofluorite (CID 142001512) is [(1R,5R,16R)-5,14,16-trimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)-11,15-dioxo-6-oxa-10-azatricyclo[12.3.1.05,7]octadecan-17-yl] hypofluorite.
What is the SMILES notation for [(1R,5R,16R)-5,14,16-trimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)-11,15-dioxo-6-oxa-10-azatricyclo[12.3.1.05,7]octadecan-17-yl] hypofluorite?
The canonical SMILES for [(1R,5R,16R)-5,14,16-trimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)-11,15-dioxo-6-oxa-10-azatricyclo[12.3.1.05,7]octadecan-17-yl] hypofluorite is Cc1nc2cc(C3CC4O[C@]4(C)CCC[C@@H]4CC(C)(CCC(=O)N3)C(=O)[C@H](C)C4OF)ccc2s1.
What is the InChIKey of [(1R,5R,16R)-5,14,16-trimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)-11,15-dioxo-6-oxa-10-azatricyclo[12.3.1.05,7]octadecan-17-yl] hypofluorite?
The InChIKey is RRXDTLABXOOITO-VMOWWQAZSA-N. The full InChI is InChI=1S/C27H35FN2O4S/c1-15-24(34-28)18-6-5-10-27(4)22(33-27)13-19(17-7-8-21-20(12-17)29-16(2)35-21)30-23(31)9-11-26(3,14-18)25(15)32/h7-8,12,15,18-19,22,24H,5-6,9-11,13-14H2,1-4H3,(H,30,31)/t15-,18-,19?,22?,24?,26?,27-/m1/s1.
What are the key properties of [(1R,5R,16R)-5,14,16-trimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)-11,15-dioxo-6-oxa-10-azatricyclo[12.3.1.05,7]octadecan-17-yl] hypofluorite?
[(1R,5R,16R)-5,14,16-trimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)-11,15-dioxo-6-oxa-10-azatricyclo[12.3.1.05,7]octadecan-17-yl] hypofluorite has a molecular weight of 502.65 g/mol, XLogP of 5.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,16R)-5,14,16-trimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)-11,15-dioxo-6-oxa-10-azatricyclo[12.3.1.05,7]octadecan-17-yl] hypofluorite is sourced from PubChem (CID 142001512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).