(7R,10S)-10-ethoxy-14-methoxy-N,7-dimethyl-10-oxo-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

C29H32F3N8O5P — CID 140618256

About (7R,10S)-10-ethoxy-14-methoxy-N,7-dimethyl-10-oxo-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

(7R,10S)-10-ethoxy-14-methoxy-N,7-dimethyl-10-oxo-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 140618256) has the molecular formula C29H32F3N8O5P and a molecular weight of 660.59 g/mol. Its IUPAC name is (7R,10S)-10-ethoxy-14-methoxy-N,7-dimethyl-10-oxo-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: (7R,10S)-10-ethoxy-14-methoxy-N,7-dimethyl-10-oxo-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: 140618256
• Molecular Formula: C29H32F3N8O5P
• Molecular Weight: 660.59 g/mol
• Exact Mass: 660.22
• IUPAC Name: (7R,10S)-10-ethoxy-14-methoxy-N,7-dimethyl-10-oxo-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: CCO[P@@]1(=O)Cc2ccc(c(OC)c2)Nc2ncc(C(F)(F)F)c(n2)Nc2ccc(nc2C(=O)NC)-c2cnn(c2)C[C@@H](C)CO1
• InChI: InChI=1S/C29H32F3N8O5P/c1-5-44-46(42)16-18-6-7-22(24(10-18)43-4)38-28-34-12-20(29(30,31)32)26(39-28)37-23-9-8-21(36-25(23)27(41)33-3)19-11-35-40(14-19)13-17(2)15-45-46/h6-12,14,17H,5,13,15-16H2,1-4H3,(H,33,41)(H2,34,37,38,39)/t17-,46+/m1/s1
• InChIKey: JGONCIMUMBDTSM-YLZGLYNPSA-N
• XLogP: 6.01
• TPSA: 154.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.59
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R,10S)-10-ethoxy-14-methoxy-N,7-dimethyl-10-oxo-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 (7R,10S)-10-ethoxy-14-methoxy-N,7-dimethyl-10-oxo-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 140618256) is (7R,10S)-10-ethoxy-14-methoxy-N,7-dimethyl-10-oxo-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 (7R,10S)-10-ethoxy-14-methoxy-N,7-dimethyl-10-oxo-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 (7R,10S)-10-ethoxy-14-methoxy-N,7-dimethyl-10-oxo-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 CCO[P@@]1(=O)Cc2ccc(c(OC)c2)Nc2ncc(C(F)(F)F)c(n2)Nc2ccc(nc2C(=O)NC)-c2cnn(c2)C[C@@H](C)CO1.

What is the InChIKey of (7R,10S)-10-ethoxy-14-methoxy-N,7-dimethyl-10-oxo-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 JGONCIMUMBDTSM-YLZGLYNPSA-N. The full InChI is InChI=1S/C29H32F3N8O5P/c1-5-44-46(42)16-18-6-7-22(24(10-18)43-4)38-28-34-12-20(29(30,31)32)26(39-28)37-23-9-8-21(36-25(23)27(41)33-3)19-11-35-40(14-19)13-17(2)15-45-46/h6-12,14,17H,5,13,15-16H2,1-4H3,(H,33,41)(H2,34,37,38,39)/t17-,46+/m1/s1.

What are the key properties of (7R,10S)-10-ethoxy-14-methoxy-N,7-dimethyl-10-oxo-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?

(7R,10S)-10-ethoxy-14-methoxy-N,7-dimethyl-10-oxo-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 660.59 g/mol, XLogP of 6.01, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,10S)-10-ethoxy-14-methoxy-N,7-dimethyl-10-oxo-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 140618256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).