(2R,18E)-11-(methoxymethyl)-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

C31H41N5O6 — CID 126630317

About (2R,18E)-11-(methoxymethyl)-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,18E)-11-(methoxymethyl)-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 126630317) has the molecular formula C31H41N5O6 and a molecular weight of 579.70 g/mol. Its IUPAC name is (2R,18E)-11-(methoxymethyl)-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,18E)-11-(methoxymethyl)-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: 126630317
• Molecular Formula: C31H41N5O6
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.31
• IUPAC Name: (2R,18E)-11-(methoxymethyl)-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: COCC1NC(=O)C(C(C)C)NC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)C2CCCN(N2)C1=O
• InChI: InChI=1S/C31H41N5O6/c1-18(2)26-27(37)33-25(17-41-6)28(38)36-15-7-8-23(35-36)29(39)42-19(3)22-12-11-21-10-9-20(16-24(21)32-22)13-14-31(4,5)30(40)34-26/h9-14,16,18-19,23,25-26,35H,7-8,15,17H2,1-6H3,(H,33,37)(H,34,40)/b14-13+/t19-,23?,25?,26?/m1/s1
• InChIKey: OSGDJHFDFNSIBH-RSARHSTQSA-N
• XLogP: 2.66
• TPSA: 138.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,18E)-11-(methoxymethyl)-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,18E)-11-(methoxymethyl)-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 126630317) is (2R,18E)-11-(methoxymethyl)-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,18E)-11-(methoxymethyl)-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,18E)-11-(methoxymethyl)-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 COCC1NC(=O)C(C(C)C)NC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)C2CCCN(N2)C1=O.

What is the InChIKey of (2R,18E)-11-(methoxymethyl)-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 OSGDJHFDFNSIBH-RSARHSTQSA-N. The full InChI is InChI=1S/C31H41N5O6/c1-18(2)26-27(37)33-25(17-41-6)28(38)36-15-7-8-23(35-36)29(39)42-19(3)22-12-11-21-10-9-20(16-24(21)32-22)13-14-31(4,5)30(40)34-26/h9-14,16,18-19,23,25-26,35H,7-8,15,17H2,1-6H3,(H,33,37)(H,34,40)/b14-13+/t19-,23?,25?,26?/m1/s1.

What are the key properties of (2R,18E)-11-(methoxymethyl)-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,18E)-11-(methoxymethyl)-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 579.70 g/mol, XLogP of 2.66, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,18E)-11-(methoxymethyl)-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 126630317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).