(2R,5S,11S,14S,18E)-11-(difluoromethoxymethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone

C31H39F2N5O6 — CID 72695617

About (2R,5S,11S,14S,18E)-11-(difluoromethoxymethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone

(2R,5S,11S,14S,18E)-11-(difluoromethoxymethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone (PubChem CID 72695617) has the molecular formula C31H39F2N5O6 and a molecular weight of 615.68 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-11-(difluoromethoxymethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone.

Molecular Properties

• Compound Name: (2R,5S,11S,14S,18E)-11-(difluoromethoxymethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
• PubChem CID: 72695617
• Molecular Formula: C31H39F2N5O6
• Molecular Weight: 615.68 g/mol
• Exact Mass: 615.29
• IUPAC Name: (2R,5S,11S,14S,18E)-11-(difluoromethoxymethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
• SMILES: CC(C)[C@@H]1NC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](COC(F)F)NC1=O
• InChI: InChI=1S/C31H39F2N5O6/c1-17(2)25-26(39)35-24(16-43-30(32)33)27(40)38-14-6-7-22(37-38)28(41)44-18(3)21-11-10-20-9-8-19(15-23(20)34-21)12-13-31(4,5)29(42)36-25/h8-13,15,17-18,22,24-25,30,37H,6-7,14,16H2,1-5H3,(H,35,39)(H,36,42)/b13-12+/t18-,22+,24+,25+/m1/s1
• InChIKey: LRFJOKWYFLDLLF-CJCHNBARSA-N
• XLogP: 3.25
• TPSA: 138.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.68
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,18E)-11-(difluoromethoxymethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?

The IUPAC name of (2R,5S,11S,14S,18E)-11-(difluoromethoxymethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone (CID 72695617) is (2R,5S,11S,14S,18E)-11-(difluoromethoxymethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone.

What is the SMILES notation for (2R,5S,11S,14S,18E)-11-(difluoromethoxymethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?

The canonical SMILES for (2R,5S,11S,14S,18E)-11-(difluoromethoxymethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone is CC(C)[C@@H]1NC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](COC(F)F)NC1=O.

What is the InChIKey of (2R,5S,11S,14S,18E)-11-(difluoromethoxymethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?

The InChIKey is LRFJOKWYFLDLLF-CJCHNBARSA-N. The full InChI is InChI=1S/C31H39F2N5O6/c1-17(2)25-26(39)35-24(16-43-30(32)33)27(40)38-14-6-7-22(37-38)28(41)44-18(3)21-11-10-20-9-8-19(15-23(20)34-21)12-13-31(4,5)29(42)36-25/h8-13,15,17-18,22,24-25,30,37H,6-7,14,16H2,1-5H3,(H,35,39)(H,36,42)/b13-12+/t18-,22+,24+,25+/m1/s1.

What are the key properties of (2R,5S,11S,14S,18E)-11-(difluoromethoxymethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?

(2R,5S,11S,14S,18E)-11-(difluoromethoxymethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone has a molecular weight of 615.68 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,11S,14S,18E)-11-(difluoromethoxymethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 72695617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).