[(3R)-2-(9-fluoro-9-methyl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),10,14,16-heptaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate

C30H26FN3O5S — CID 155015823

About [(3R)-2-(9-fluoro-9-methyl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),10,14,16-heptaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate

[(3R)-2-(9-fluoro-9-methyl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),10,14,16-heptaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate (PubChem CID 155015823) has the molecular formula C30H26FN3O5S and a molecular weight of 559.62 g/mol. Its IUPAC name is [(3R)-2-(9-fluoro-9-methyl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),10,14,16-heptaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate.

Molecular Properties

• Compound Name: [(3R)-2-(9-fluoro-9-methyl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),10,14,16-heptaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate
• PubChem CID: 155015823
• Molecular Formula: C30H26FN3O5S
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.16
• IUPAC Name: [(3R)-2-(9-fluoro-9-methyl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),10,14,16-heptaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate
• SMILES: CC(=O)Oc1c2n(ccc1=O)N(C1C3=C(CC(C)(F)C=C3)c3ccsc3-c3ccccc31)[C@@H]1COCCN1C2=O
• InChI: InChI=1S/C30H26FN3O5S/c1-17(35)39-27-23(36)8-11-33-26(27)29(37)32-12-13-38-16-24(32)34(33)25-18-5-3-4-6-20(18)28-21(9-14-40-28)22-15-30(2,31)10-7-19(22)25/h3-11,14,24-25H,12-13,15-16H2,1-2H3/t24-,25?,30?/m1/s1
• InChIKey: DUAISMIYAJTKOK-UDVOSHBJSA-N
• XLogP: 4.45
• TPSA: 81.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-(9-fluoro-9-methyl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),10,14,16-heptaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate?

The IUPAC name of [(3R)-2-(9-fluoro-9-methyl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),10,14,16-heptaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate (CID 155015823) is [(3R)-2-(9-fluoro-9-methyl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),10,14,16-heptaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate.

What is the SMILES notation for [(3R)-2-(9-fluoro-9-methyl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),10,14,16-heptaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate?

The canonical SMILES for [(3R)-2-(9-fluoro-9-methyl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),10,14,16-heptaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate is CC(=O)Oc1c2n(ccc1=O)N(C1C3=C(CC(C)(F)C=C3)c3ccsc3-c3ccccc31)[C@@H]1COCCN1C2=O.

What is the InChIKey of [(3R)-2-(9-fluoro-9-methyl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),10,14,16-heptaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate?

The InChIKey is DUAISMIYAJTKOK-UDVOSHBJSA-N. The full InChI is InChI=1S/C30H26FN3O5S/c1-17(35)39-27-23(36)8-11-33-26(27)29(37)32-12-13-38-16-24(32)34(33)25-18-5-3-4-6-20(18)28-21(9-14-40-28)22-15-30(2,31)10-7-19(22)25/h3-11,14,24-25H,12-13,15-16H2,1-2H3/t24-,25?,30?/m1/s1.

What are the key properties of [(3R)-2-(9-fluoro-9-methyl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),10,14,16-heptaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate?

[(3R)-2-(9-fluoro-9-methyl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),10,14,16-heptaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate has a molecular weight of 559.62 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-2-(9-fluoro-9-methyl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),10,14,16-heptaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate is sourced from PubChem (CID 155015823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).