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

C28H28FNO6S — CID 89283725

IUPAC[(1R,8R,9R,10S)-3-acetyloxy-8-(4-fluorophenyl)sulfanyl-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate
SMILESCOC1=C[C@@H]2[C@@H]3[C@H](Sc4ccc(F)cc4)c4ccc(OC(C)=O)c(OC(C)=O)c4[C@]2(CCN3C)CC1=O
InChIInChI=1S/C28H28FNO6S/c1-15(31)35-22-10-9-19-24(26(22)36-16(2)32)28-11-12-30(3)25(20(28)13-23(34-4)21(33)14-28)27(19)37-18-7-5-17(29)6-8-18/h5-10,13,20,25,27H,11-12,14H2,1-4H3/t20-,25-,27-,28-/m1/s1
InChIKeyXBPUNRPQQLVEQV-DFHREBLOSA-N
MW525.60 g/mol
LogP4.58
Rot. Bonds5

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

[(1R,8R,9R,10S)-3-acetyloxy-8-(4-fluorophenyl)sulfanyl-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate (PubChem CID 89283725) has the molecular formula C28H28FNO6S and a molecular weight of 525.60 g/mol. Its IUPAC name is [(1R,8R,9R,10S)-3-acetyloxy-8-(4-fluorophenyl)sulfanyl-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate.

Molecular Properties

Compound Name[(1R,8R,9R,10S)-3-acetyloxy-8-(4-fluorophenyl)sulfanyl-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate
PubChem CID89283725
Molecular FormulaC28H28FNO6S
Molecular Weight525.60 g/mol
Exact Mass525.16
IUPAC Name[(1R,8R,9R,10S)-3-acetyloxy-8-(4-fluorophenyl)sulfanyl-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate
SMILESCOC1=C[C@@H]2[C@@H]3[C@H](Sc4ccc(F)cc4)c4ccc(OC(C)=O)c(OC(C)=O)c4[C@]2(CCN3C)CC1=O
InChIInChI=1S/C28H28FNO6S/c1-15(31)35-22-10-9-19-24(26(22)36-16(2)32)28-11-12-30(3)25(20(28)13-23(34-4)21(33)14-28)27(19)37-18-7-5-17(29)6-8-18/h5-10,13,20,25,27H,11-12,14H2,1-4H3/t20-,25-,27-,28-/m1/s1
InChIKeyXBPUNRPQQLVEQV-DFHREBLOSA-N
XLogP4.58
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,8R,9R,10S)-3-acetyloxy-8-(4-fluorophenyl)sulfanyl-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate?
The IUPAC name of [(1R,8R,9R,10S)-3-acetyloxy-8-(4-fluorophenyl)sulfanyl-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate (CID 89283725) is [(1R,8R,9R,10S)-3-acetyloxy-8-(4-fluorophenyl)sulfanyl-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate.
What is the SMILES notation for [(1R,8R,9R,10S)-3-acetyloxy-8-(4-fluorophenyl)sulfanyl-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate?
The canonical SMILES for [(1R,8R,9R,10S)-3-acetyloxy-8-(4-fluorophenyl)sulfanyl-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate is COC1=C[C@@H]2[C@@H]3[C@H](Sc4ccc(F)cc4)c4ccc(OC(C)=O)c(OC(C)=O)c4[C@]2(CCN3C)CC1=O.
What is the InChIKey of [(1R,8R,9R,10S)-3-acetyloxy-8-(4-fluorophenyl)sulfanyl-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate?
The InChIKey is XBPUNRPQQLVEQV-DFHREBLOSA-N. The full InChI is InChI=1S/C28H28FNO6S/c1-15(31)35-22-10-9-19-24(26(22)36-16(2)32)28-11-12-30(3)25(20(28)13-23(34-4)21(33)14-28)27(19)37-18-7-5-17(29)6-8-18/h5-10,13,20,25,27H,11-12,14H2,1-4H3/t20-,25-,27-,28-/m1/s1.
What are the key properties of [(1R,8R,9R,10S)-3-acetyloxy-8-(4-fluorophenyl)sulfanyl-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate?
[(1R,8R,9R,10S)-3-acetyloxy-8-(4-fluorophenyl)sulfanyl-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate has a molecular weight of 525.60 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8R,9R,10S)-3-acetyloxy-8-(4-fluorophenyl)sulfanyl-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate is sourced from PubChem (CID 89283725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).