[(1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-12-methoxy-4,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate

C27H28FNO4S — CID 89274467

IUPAC[(1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-12-methoxy-4,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate
SMILESCOC1=C[C@@H]2[C@@H]3[C@H](Sc4ccc(F)cc4)c4ccc(C)c(OC(C)=O)c4[C@]2(CCN3C)CC1=O
InChIInChI=1S/C27H28FNO4S/c1-15-5-10-19-23(25(15)33-16(2)30)27-11-12-29(3)24(20(27)13-22(32-4)21(31)14-27)26(19)34-18-8-6-17(28)7-9-18/h5-10,13,20,24,26H,11-12,14H2,1-4H3/t20-,24-,26-,27-/m1/s1
InChIKeyFPTROGZKMUDGEG-RXTZQXTGSA-N
MW481.59 g/mol
LogP4.97
Rot. Bonds4

About [(1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-12-methoxy-4,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate

[(1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-12-methoxy-4,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate (PubChem CID 89274467) has the molecular formula C27H28FNO4S and a molecular weight of 481.59 g/mol. Its IUPAC name is [(1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-12-methoxy-4,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate.

Molecular Properties

Compound Name[(1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-12-methoxy-4,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate
PubChem CID89274467
Molecular FormulaC27H28FNO4S
Molecular Weight481.59 g/mol
Exact Mass481.17
IUPAC Name[(1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-12-methoxy-4,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate
SMILESCOC1=C[C@@H]2[C@@H]3[C@H](Sc4ccc(F)cc4)c4ccc(C)c(OC(C)=O)c4[C@]2(CCN3C)CC1=O
InChIInChI=1S/C27H28FNO4S/c1-15-5-10-19-23(25(15)33-16(2)30)27-11-12-29(3)24(20(27)13-22(32-4)21(31)14-27)26(19)34-18-8-6-17(28)7-9-18/h5-10,13,20,24,26H,11-12,14H2,1-4H3/t20-,24-,26-,27-/m1/s1
InChIKeyFPTROGZKMUDGEG-RXTZQXTGSA-N
XLogP4.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-12-methoxy-4,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-12-methoxy-4,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate?
The IUPAC name of [(1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-12-methoxy-4,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate (CID 89274467) is [(1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-12-methoxy-4,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate.
What is the SMILES notation for [(1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-12-methoxy-4,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate?
The canonical SMILES for [(1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-12-methoxy-4,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate is COC1=C[C@@H]2[C@@H]3[C@H](Sc4ccc(F)cc4)c4ccc(C)c(OC(C)=O)c4[C@]2(CCN3C)CC1=O.
What is the InChIKey of [(1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-12-methoxy-4,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate?
The InChIKey is FPTROGZKMUDGEG-RXTZQXTGSA-N. The full InChI is InChI=1S/C27H28FNO4S/c1-15-5-10-19-23(25(15)33-16(2)30)27-11-12-29(3)24(20(27)13-22(32-4)21(31)14-27)26(19)34-18-8-6-17(28)7-9-18/h5-10,13,20,24,26H,11-12,14H2,1-4H3/t20-,24-,26-,27-/m1/s1.
What are the key properties of [(1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-12-methoxy-4,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate?
[(1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-12-methoxy-4,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate has a molecular weight of 481.59 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-12-methoxy-4,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate is sourced from PubChem (CID 89274467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).