(10R)-14-methoxy-N,7,7-trimethyl-10-oxo-10-propyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-10λ5-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide

C31H36F3N8O4P — CID 140618233

About (10R)-14-methoxy-N,7,7-trimethyl-10-oxo-10-propyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-10λ5-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide

(10R)-14-methoxy-N,7,7-trimethyl-10-oxo-10-propyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-10λ5-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide (PubChem CID 140618233) has the molecular formula C31H36F3N8O4P and a molecular weight of 672.65 g/mol. Its IUPAC name is (10R)-14-methoxy-N,7,7-trimethyl-10-oxo-10-propyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-10λ5-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide.

Molecular Properties

• Compound Name: (10R)-14-methoxy-N,7,7-trimethyl-10-oxo-10-propyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-10λ5-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide
• PubChem CID: 140618233
• Molecular Formula: C31H36F3N8O4P
• Molecular Weight: 672.65 g/mol
• Exact Mass: 672.25
• IUPAC Name: (10R)-14-methoxy-N,7,7-trimethyl-10-oxo-10-propyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-10λ5-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide
• SMILES: CCC[P@]1(=O)Cc2ccc(c(OC)c2)Nc2ncc(C(F)(F)F)c(n2)Nc2ccc(nc2C(=O)NC)-c2cnn(c2)CC(C)(C)CO1
• InChI: InChI=1S/C31H36F3N8O4P/c1-6-11-47(44)16-19-7-8-23(25(12-19)45-5)40-29-36-14-21(31(32,33)34)27(41-29)39-24-10-9-22(38-26(24)28(43)35-4)20-13-37-42(15-20)17-30(2,3)18-46-47/h7-10,12-15H,6,11,16-18H2,1-5H3,(H,35,43)(H2,36,39,40,41)/t47-/m1/s1
• InChIKey: MJTSARGBKFZROP-QZNUWAOFSA-N
• XLogP: 6.85
• TPSA: 145.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.65
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10R)-14-methoxy-N,7,7-trimethyl-10-oxo-10-propyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-10λ5-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide?

The IUPAC name of (10R)-14-methoxy-N,7,7-trimethyl-10-oxo-10-propyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-10λ5-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide (CID 140618233) is (10R)-14-methoxy-N,7,7-trimethyl-10-oxo-10-propyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-10λ5-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide.

What is the SMILES notation for (10R)-14-methoxy-N,7,7-trimethyl-10-oxo-10-propyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-10λ5-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide?

The canonical SMILES for (10R)-14-methoxy-N,7,7-trimethyl-10-oxo-10-propyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-10λ5-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide is CCC[P@]1(=O)Cc2ccc(c(OC)c2)Nc2ncc(C(F)(F)F)c(n2)Nc2ccc(nc2C(=O)NC)-c2cnn(c2)CC(C)(C)CO1.

What is the InChIKey of (10R)-14-methoxy-N,7,7-trimethyl-10-oxo-10-propyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-10λ5-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide?

The InChIKey is MJTSARGBKFZROP-QZNUWAOFSA-N. The full InChI is InChI=1S/C31H36F3N8O4P/c1-6-11-47(44)16-19-7-8-23(25(12-19)45-5)40-29-36-14-21(31(32,33)34)27(41-29)39-24-10-9-22(38-26(24)28(43)35-4)20-13-37-42(15-20)17-30(2,3)18-46-47/h7-10,12-15H,6,11,16-18H2,1-5H3,(H,35,43)(H2,36,39,40,41)/t47-/m1/s1.

What are the key properties of (10R)-14-methoxy-N,7,7-trimethyl-10-oxo-10-propyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-10λ5-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide?

(10R)-14-methoxy-N,7,7-trimethyl-10-oxo-10-propyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-10λ5-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide has a molecular weight of 672.65 g/mol, XLogP of 6.85, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (10R)-14-methoxy-N,7,7-trimethyl-10-oxo-10-propyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-10λ5-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide is sourced from PubChem (CID 140618233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).