(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20,22,24,27-pentaene-4,10,13,16-tetrone

C58H74N8O10 — CID 159150458

About (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20,22,24,27-pentaene-4,10,13,16-tetrone

(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20,22,24,27-pentaene-4,10,13,16-tetrone (PubChem CID 159150458) has the molecular formula C58H74N8O10 and a molecular weight of 1043.28 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20,22,24,27-pentaene-4,10,13,16-tetrone.

Molecular Properties

• Compound Name: (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20,22,24,27-pentaene-4,10,13,16-tetrone
• PubChem CID: 159150458
• Molecular Formula: C58H74N8O10
• Molecular Weight: 1043.28 g/mol
• Exact Mass: 1042.55
• IUPAC Name: (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20,22,24,27-pentaene-4,10,13,16-tetrone
• SMILES: CC(C)[C@@H]1CC(=O)C/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.CC(C)[C@@H]1CC(=O)CCCc2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C29H38N4O5.C29H36N4O5/c2*1-17(2)25-15-24(34)8-5-7-23-14-22-13-20(10-11-21(22)16-30-23)19(4)38-29(37)26-9-6-12-33(32-26)28(36)18(3)31-27(25)35/h10-11,13-14,16-19,25-26,32H,5-9,12,15H2,1-4H3,(H,31,35);5,7,10-11,13-14,16-19,25-26,32H,6,8-9,12,15H2,1-4H3,(H,31,35)/b;7-5+/t2*18-,19+,25-,26-/m00/s1
• InChIKey: KJFGSWSXEUMDLE-VCEXLPFWSA-N
• XLogP: 6.89
• TPSA: 235.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.28
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20,22,24,27-pentaene-4,10,13,16-tetrone?

The IUPAC name of (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20,22,24,27-pentaene-4,10,13,16-tetrone (CID 159150458) is (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20,22,24,27-pentaene-4,10,13,16-tetrone.

What is the SMILES notation for (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20,22,24,27-pentaene-4,10,13,16-tetrone?

The canonical SMILES for (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20,22,24,27-pentaene-4,10,13,16-tetrone is CC(C)[C@@H]1CC(=O)C/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.CC(C)[C@@H]1CC(=O)CCCc2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.

What is the InChIKey of (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20,22,24,27-pentaene-4,10,13,16-tetrone?

The InChIKey is KJFGSWSXEUMDLE-VCEXLPFWSA-N. The full InChI is InChI=1S/C29H38N4O5.C29H36N4O5/c2*1-17(2)25-15-24(34)8-5-7-23-14-22-13-20(10-11-21(22)16-30-23)19(4)38-29(37)26-9-6-12-33(32-26)28(36)18(3)31-27(25)35/h10-11,13-14,16-19,25-26,32H,5-9,12,15H2,1-4H3,(H,31,35);5,7,10-11,13-14,16-19,25-26,32H,6,8-9,12,15H2,1-4H3,(H,31,35)/b;7-5+/t2*18-,19+,25-,26-/m00/s1.

What are the key properties of (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20,22,24,27-pentaene-4,10,13,16-tetrone?

(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20,22,24,27-pentaene-4,10,13,16-tetrone has a molecular weight of 1043.28 g/mol, XLogP of 6.89, 2 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20,22,24,27-pentaene-4,10,13,16-tetrone is sourced from PubChem (CID 159150458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).