tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-methoxycinnolin-4-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethane;molecular hydrogen

C43H72N6O9S — CID 144609863

About tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-methoxycinnolin-4-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethane;molecular hydrogen

tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-methoxycinnolin-4-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethane;molecular hydrogen (PubChem CID 144609863) has the molecular formula C43H72N6O9S and a molecular weight of 849.15 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-methoxycinnolin-4-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethane;molecular hydrogen.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-methoxycinnolin-4-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethane;molecular hydrogen
• PubChem CID: 144609863
• Molecular Formula: C43H72N6O9S
• Molecular Weight: 849.15 g/mol
• Exact Mass: 848.51
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-methoxycinnolin-4-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethane;molecular hydrogen
• SMILES: CC.CC.CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3cnnc4cc(OC)ccc34)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C39H54N6O9S.2C2H6.3H2/c1-8-24-17-23(2)11-9-10-12-25-20-39(25,35(48)44-55(50,51)38(6)15-16-38)42-33(46)30-19-27(22-45(30)34(47)32(24)41-36(49)54-37(3,4)5)53-31-21-40-43-29-18-26(52-7)13-14-28(29)31;2*1-2;;;/h10,12-14,18,21,23-25,27,30,32H,8-9,11,15-17,19-20,22H2,1-7H3,(H,41,49)(H,42,46)(H,44,48);2*1-2H3;3*1H/b12-10-;;;;;/t23-,24-,25-,27-,30+,32+,39-;;;;;/m1...../s1
• InChIKey: GBOVYOICKHKQSC-RAWYHFKOSA-N
• XLogP: 6.95
• TPSA: 195.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.15
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
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 N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-methoxycinnolin-4-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethane;molecular hydrogen?

The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-methoxycinnolin-4-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethane;molecular hydrogen (CID 144609863) is tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-methoxycinnolin-4-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethane;molecular hydrogen.

What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-methoxycinnolin-4-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethane;molecular hydrogen?

The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-methoxycinnolin-4-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethane;molecular hydrogen is CC.CC.CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3cnnc4cc(OC)ccc34)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C.[H][H].[H][H].[H][H].

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-methoxycinnolin-4-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethane;molecular hydrogen?

The InChIKey is GBOVYOICKHKQSC-RAWYHFKOSA-N. The full InChI is InChI=1S/C39H54N6O9S.2C2H6.3H2/c1-8-24-17-23(2)11-9-10-12-25-20-39(25,35(48)44-55(50,51)38(6)15-16-38)42-33(46)30-19-27(22-45(30)34(47)32(24)41-36(49)54-37(3,4)5)53-31-21-40-43-29-18-26(52-7)13-14-28(29)31;2*1-2;;;/h10,12-14,18,21,23-25,27,30,32H,8-9,11,15-17,19-20,22H2,1-7H3,(H,41,49)(H,42,46)(H,44,48);2*1-2H3;3*1H/b12-10-;;;;;/t23-,24-,25-,27-,30+,32+,39-;;;;;/m1...../s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-methoxycinnolin-4-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethane;molecular hydrogen?

tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-methoxycinnolin-4-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethane;molecular hydrogen has a molecular weight of 849.15 g/mol, XLogP of 6.95, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-methoxycinnolin-4-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethane;molecular hydrogen is sourced from PubChem (CID 144609863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).