(1R,5S,8S,20S,23S)-14-cyclopentyl-6-(4,4-difluorocyclohexyl)-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione

C31H43F2N3O5 — CID 125415794

About (1R,5S,8S,20S,23S)-14-cyclopentyl-6-(4,4-difluorocyclohexyl)-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione

(1R,5S,8S,20S,23S)-14-cyclopentyl-6-(4,4-difluorocyclohexyl)-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione (PubChem CID 125415794) has the molecular formula C31H43F2N3O5 and a molecular weight of 575.70 g/mol. Its IUPAC name is (1R,5S,8S,20S,23S)-14-cyclopentyl-6-(4,4-difluorocyclohexyl)-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione.

Molecular Properties

• Compound Name: (1R,5S,8S,20S,23S)-14-cyclopentyl-6-(4,4-difluorocyclohexyl)-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
• PubChem CID: 125415794
• Molecular Formula: C31H43F2N3O5
• Molecular Weight: 575.70 g/mol
• Exact Mass: 575.32
• IUPAC Name: (1R,5S,8S,20S,23S)-14-cyclopentyl-6-(4,4-difluorocyclohexyl)-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
• SMILES: O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(C5CCCC5)ccc41)CC[C@@H]3O)N(C1CCC(F)(F)CC1)C2
• InChI: InChI=1S/C31H43F2N3O5/c32-31(33)12-9-22(10-13-31)36-18-21-16-25(36)30(39)34-17-28-26(37)8-6-23(41-28)11-14-40-27-15-20(19-3-1-2-4-19)5-7-24(27)29(38)35-21/h5,7,15,19,21-23,25-26,28,37H,1-4,6,8-14,16-18H2,(H,34,39)(H,35,38)/t21-,23-,25-,26-,28+/m0/s1
• InChIKey: CSXHMQDFDRZPKU-QIXRUXETSA-N
• XLogP: 3.90
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.70
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,5S,8S,20S,23S)-14-cyclopentyl-6-(4,4-difluorocyclohexyl)-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione?

The IUPAC name of (1R,5S,8S,20S,23S)-14-cyclopentyl-6-(4,4-difluorocyclohexyl)-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione (CID 125415794) is (1R,5S,8S,20S,23S)-14-cyclopentyl-6-(4,4-difluorocyclohexyl)-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione.

What is the SMILES notation for (1R,5S,8S,20S,23S)-14-cyclopentyl-6-(4,4-difluorocyclohexyl)-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione?

The canonical SMILES for (1R,5S,8S,20S,23S)-14-cyclopentyl-6-(4,4-difluorocyclohexyl)-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione is O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(C5CCCC5)ccc41)CC[C@@H]3O)N(C1CCC(F)(F)CC1)C2.

What is the InChIKey of (1R,5S,8S,20S,23S)-14-cyclopentyl-6-(4,4-difluorocyclohexyl)-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione?

The InChIKey is CSXHMQDFDRZPKU-QIXRUXETSA-N. The full InChI is InChI=1S/C31H43F2N3O5/c32-31(33)12-9-22(10-13-31)36-18-21-16-25(36)30(39)34-17-28-26(37)8-6-23(41-28)11-14-40-27-15-20(19-3-1-2-4-19)5-7-24(27)29(38)35-21/h5,7,15,19,21-23,25-26,28,37H,1-4,6,8-14,16-18H2,(H,34,39)(H,35,38)/t21-,23-,25-,26-,28+/m0/s1.

What are the key properties of (1R,5S,8S,20S,23S)-14-cyclopentyl-6-(4,4-difluorocyclohexyl)-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione?

(1R,5S,8S,20S,23S)-14-cyclopentyl-6-(4,4-difluorocyclohexyl)-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione has a molecular weight of 575.70 g/mol, XLogP of 3.90, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,8S,20S,23S)-14-cyclopentyl-6-(4,4-difluorocyclohexyl)-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione is sourced from PubChem (CID 125415794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).