tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(7-methoxycinnolin-4-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C40H54N4O9S — CID 152952369

About tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(7-methoxycinnolin-4-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(7-methoxycinnolin-4-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 152952369) has the molecular formula C40H54N4O9S and a molecular weight of 766.96 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(7-methoxycinnolin-4-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(7-methoxycinnolin-4-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 152952369
• Molecular Formula: C40H54N4O9S
• Molecular Weight: 766.96 g/mol
• Exact Mass: 766.36
• IUPAC Name: tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(7-methoxycinnolin-4-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](Oc3cnnc4cc(OC)ccc34)CN2C(=O)[C@H]1CC(=O)OC(C)(C)C
• InChI: InChI=1S/C40H54N4O9S/c1-7-25-16-24(2)10-8-9-11-26-20-40(26,38(48)43-54(49,50)29-13-14-29)21-34(45)33-18-28(23-44(33)37(47)31(25)19-36(46)53-39(3,4)5)52-35-22-41-42-32-17-27(51-6)12-15-30(32)35/h9,11-12,15,17,22,24-26,28-29,31,33H,7-8,10,13-14,16,18-21,23H2,1-6H3,(H,43,48)/b11-9-/t24-,25-,26-,28-,31+,33+,40-/m1/s1
• InChIKey: UOYKVGNCSCBWDP-TYOQTUKQSA-N
• XLogP: 5.31
• TPSA: 171.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.96
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(7-methoxycinnolin-4-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(7-methoxycinnolin-4-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 152952369) is tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(7-methoxycinnolin-4-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(7-methoxycinnolin-4-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(7-methoxycinnolin-4-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](Oc3cnnc4cc(OC)ccc34)CN2C(=O)[C@H]1CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(7-methoxycinnolin-4-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is UOYKVGNCSCBWDP-TYOQTUKQSA-N. The full InChI is InChI=1S/C40H54N4O9S/c1-7-25-16-24(2)10-8-9-11-26-20-40(26,38(48)43-54(49,50)29-13-14-29)21-34(45)33-18-28(23-44(33)37(47)31(25)19-36(46)53-39(3,4)5)52-35-22-41-42-32-17-27(51-6)12-15-30(32)35/h9,11-12,15,17,22,24-26,28-29,31,33H,7-8,10,13-14,16,18-21,23H2,1-6H3,(H,43,48)/b11-9-/t24-,25-,26-,28-,31+,33+,40-/m1/s1.

What are the key properties of tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(7-methoxycinnolin-4-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(7-methoxycinnolin-4-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 766.96 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(7-methoxycinnolin-4-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 152952369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).