[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-5-[15-(dimethoxycarbamoyl)-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl]-4-hydroxypentanoate

C37H50N2O11S — CID 163673198

About [(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-5-[15-(dimethoxycarbamoyl)-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl]-4-hydroxypentanoate

[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-5-[15-(dimethoxycarbamoyl)-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl]-4-hydroxypentanoate (PubChem CID 163673198) has the molecular formula C37H50N2O11S and a molecular weight of 730.88 g/mol. Its IUPAC name is [(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-5-[15-(dimethoxycarbamoyl)-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl]-4-hydroxypentanoate.

Molecular Properties

• Compound Name: [(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-5-[15-(dimethoxycarbamoyl)-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl]-4-hydroxypentanoate
• PubChem CID: 163673198
• Molecular Formula: C37H50N2O11S
• Molecular Weight: 730.88 g/mol
• Exact Mass: 730.31
• IUPAC Name: [(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-5-[15-(dimethoxycarbamoyl)-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl]-4-hydroxypentanoate
• SMILES: CON(OC)C(=O)c1ccc2c(c1)COCCCCCCCN(C[C@@H](O)[C@@H](CC(=O)O[C@H]1C3CO[C@H]4OC[C@@H]1C4C3)Cc1ccccc1)S2(=O)=O
• InChI: InChI=1S/C37H50N2O11S/c1-45-39(46-2)36(42)26-13-14-33-28(18-26)22-47-16-10-5-3-4-9-15-38(51(33,43)44)21-32(40)27(17-25-11-7-6-8-12-25)20-34(41)50-35-29-19-30-31(35)24-49-37(30)48-23-29/h6-8,11-14,18,27,29-32,35,37,40H,3-5,9-10,15-17,19-24H2,1-2H3/t27-,29?,30?,31-,32-,35+,37+/m1/s1
• InChIKey: XAFHUEMXPUZXJB-UHBOMHFOSA-N
• XLogP: 3.88
• TPSA: 150.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.88
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-5-[15-(dimethoxycarbamoyl)-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl]-4-hydroxypentanoate?

The IUPAC name of [(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-5-[15-(dimethoxycarbamoyl)-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl]-4-hydroxypentanoate (CID 163673198) is [(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-5-[15-(dimethoxycarbamoyl)-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl]-4-hydroxypentanoate.

What is the SMILES notation for [(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-5-[15-(dimethoxycarbamoyl)-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl]-4-hydroxypentanoate?

The canonical SMILES for [(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-5-[15-(dimethoxycarbamoyl)-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl]-4-hydroxypentanoate is CON(OC)C(=O)c1ccc2c(c1)COCCCCCCCN(C[C@@H](O)[C@@H](CC(=O)O[C@H]1C3CO[C@H]4OC[C@@H]1C4C3)Cc1ccccc1)S2(=O)=O.

What is the InChIKey of [(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-5-[15-(dimethoxycarbamoyl)-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl]-4-hydroxypentanoate?

The InChIKey is XAFHUEMXPUZXJB-UHBOMHFOSA-N. The full InChI is InChI=1S/C37H50N2O11S/c1-45-39(46-2)36(42)26-13-14-33-28(18-26)22-47-16-10-5-3-4-9-15-38(51(33,43)44)21-32(40)27(17-25-11-7-6-8-12-25)20-34(41)50-35-29-19-30-31(35)24-49-37(30)48-23-29/h6-8,11-14,18,27,29-32,35,37,40H,3-5,9-10,15-17,19-24H2,1-2H3/t27-,29?,30?,31-,32-,35+,37+/m1/s1.

What are the key properties of [(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-5-[15-(dimethoxycarbamoyl)-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl]-4-hydroxypentanoate?

[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-5-[15-(dimethoxycarbamoyl)-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl]-4-hydroxypentanoate has a molecular weight of 730.88 g/mol, XLogP of 3.88, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-5-[15-(dimethoxycarbamoyl)-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl]-4-hydroxypentanoate is sourced from PubChem (CID 163673198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).