ethane;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C43H67F3N6O9S — CID 144609624

About ethane;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

ethane;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 144609624) has the molecular formula C43H67F3N6O9S and a molecular weight of 901.10 g/mol. Its IUPAC name is ethane;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: ethane;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 144609624
• Molecular Formula: C43H67F3N6O9S
• Molecular Weight: 901.10 g/mol
• Exact Mass: 900.46
• IUPAC Name: ethane;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC.CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4cc(OC)ccc4nc3C(C)C)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C(F)(F)F.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C41H55F3N6O9S.C2H6.3H2/c1-8-24-17-23(4)11-9-10-12-25-20-40(25,37(53)49-60(55,56)28-14-15-28)48-34(51)31-19-27(21-50(31)36(52)33(24)47-38(54)59-39(5,6)41(42,43)44)58-35-32(22(2)3)45-29-16-13-26(57-7)18-30(29)46-35;1-2;;;/h10,12-13,16,18,22-25,27-28,31,33H,8-9,11,14-15,17,19-21H2,1-7H3,(H,47,54)(H,48,51)(H,49,53);1-2H3;3*1H/b12-10-;;;;/t23-,24-,25-,27-,31+,33+,40-;;;;/m1..../s1
• InChIKey: HZLRSTIZFOVYAU-WDZJXSGSSA-N
• XLogP: 7.20
• TPSA: 195.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.10
LogP ≤ 5	7.20
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 ethane;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of ethane;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 144609624) is ethane;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for ethane;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for ethane;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC.CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4cc(OC)ccc4nc3C(C)C)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C(F)(F)F.[H][H].[H][H].[H][H].

What is the InChIKey of ethane;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is HZLRSTIZFOVYAU-WDZJXSGSSA-N. The full InChI is InChI=1S/C41H55F3N6O9S.C2H6.3H2/c1-8-24-17-23(4)11-9-10-12-25-20-40(25,37(53)49-60(55,56)28-14-15-28)48-34(51)31-19-27(21-50(31)36(52)33(24)47-38(54)59-39(5,6)41(42,43)44)58-35-32(22(2)3)45-29-16-13-26(57-7)18-30(29)46-35;1-2;;;/h10,12-13,16,18,22-25,27-28,31,33H,8-9,11,14-15,17,19-21H2,1-7H3,(H,47,54)(H,48,51)(H,49,53);1-2H3;3*1H/b12-10-;;;;/t23-,24-,25-,27-,31+,33+,40-;;;;/m1..../s1.

What are the key properties of ethane;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

ethane;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 901.10 g/mol, XLogP of 7.20, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 144609624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).