(4'R,6'S,7'S)-17'-fluoro-13'-[(5R)-2-hydroxy-5-(methylsulfonylmethyl)-1,3-thiazolidin-3-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione

C23H26FN5O8S2 — CID 166851332

About (4'R,6'S,7'S)-17'-fluoro-13'-[(5R)-2-hydroxy-5-(methylsulfonylmethyl)-1,3-thiazolidin-3-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione

(4'R,6'S,7'S)-17'-fluoro-13'-[(5R)-2-hydroxy-5-(methylsulfonylmethyl)-1,3-thiazolidin-3-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione (PubChem CID 166851332) has the molecular formula C23H26FN5O8S2 and a molecular weight of 583.62 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-fluoro-13'-[(5R)-2-hydroxy-5-(methylsulfonylmethyl)-1,3-thiazolidin-3-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione.

Molecular Properties

• Compound Name: (4'R,6'S,7'S)-17'-fluoro-13'-[(5R)-2-hydroxy-5-(methylsulfonylmethyl)-1,3-thiazolidin-3-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
• PubChem CID: 166851332
• Molecular Formula: C23H26FN5O8S2
• Molecular Weight: 583.62 g/mol
• Exact Mass: 583.12
• IUPAC Name: (4'R,6'S,7'S)-17'-fluoro-13'-[(5R)-2-hydroxy-5-(methylsulfonylmethyl)-1,3-thiazolidin-3-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
• SMILES: C[C@@H]1CN2c3c(cc4c(N5C[C@H](CS(C)(=O)=O)SC5O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
• InChI: InChI=1S/C23H26FN5O8S2/c1-9-6-28-15-11(5-23(17(28)10(2)36-9)19(30)25-21(32)26-20(23)31)4-13-16(14(15)24)37-27-18(13)29-7-12(38-22(29)33)8-39(3,34)35/h4,9-10,12,17,22,33H,5-8H2,1-3H3,(H2,25,26,30,31,32)/t9-,10+,12-,17-,22?/m1/s1
• InChIKey: XHMOCUAGBHORJJ-MDBBEVHGSA-N
• XLogP: 0.10
• TPSA: 171.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.62
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,7'S)-17'-fluoro-13'-[(5R)-2-hydroxy-5-(methylsulfonylmethyl)-1,3-thiazolidin-3-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione?

The IUPAC name of (4'R,6'S,7'S)-17'-fluoro-13'-[(5R)-2-hydroxy-5-(methylsulfonylmethyl)-1,3-thiazolidin-3-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione (CID 166851332) is (4'R,6'S,7'S)-17'-fluoro-13'-[(5R)-2-hydroxy-5-(methylsulfonylmethyl)-1,3-thiazolidin-3-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione.

What is the SMILES notation for (4'R,6'S,7'S)-17'-fluoro-13'-[(5R)-2-hydroxy-5-(methylsulfonylmethyl)-1,3-thiazolidin-3-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione?

The canonical SMILES for (4'R,6'S,7'S)-17'-fluoro-13'-[(5R)-2-hydroxy-5-(methylsulfonylmethyl)-1,3-thiazolidin-3-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione is C[C@@H]1CN2c3c(cc4c(N5C[C@H](CS(C)(=O)=O)SC5O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.

What is the InChIKey of (4'R,6'S,7'S)-17'-fluoro-13'-[(5R)-2-hydroxy-5-(methylsulfonylmethyl)-1,3-thiazolidin-3-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione?

The InChIKey is XHMOCUAGBHORJJ-MDBBEVHGSA-N. The full InChI is InChI=1S/C23H26FN5O8S2/c1-9-6-28-15-11(5-23(17(28)10(2)36-9)19(30)25-21(32)26-20(23)31)4-13-16(14(15)24)37-27-18(13)29-7-12(38-22(29)33)8-39(3,34)35/h4,9-10,12,17,22,33H,5-8H2,1-3H3,(H2,25,26,30,31,32)/t9-,10+,12-,17-,22?/m1/s1.

What are the key properties of (4'R,6'S,7'S)-17'-fluoro-13'-[(5R)-2-hydroxy-5-(methylsulfonylmethyl)-1,3-thiazolidin-3-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione?

(4'R,6'S,7'S)-17'-fluoro-13'-[(5R)-2-hydroxy-5-(methylsulfonylmethyl)-1,3-thiazolidin-3-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione has a molecular weight of 583.62 g/mol, XLogP of 0.10, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4'R,6'S,7'S)-17'-fluoro-13'-[(5R)-2-hydroxy-5-(methylsulfonylmethyl)-1,3-thiazolidin-3-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione is sourced from PubChem (CID 166851332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).