(5S,11S,14S,18E)-2,17,17-trimethyl-11-(2-oxo-2-piperidin-1-ylethyl)-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

C₃₆H₄₈N₆O₆ — CID 126630275

About (5S,11S,14S,18E)-2,17,17-trimethyl-11-(2-oxo-2-piperidin-1-ylethyl)-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

(5S,11S,14S,18E)-2,17,17-trimethyl-11-(2-oxo-2-piperidin-1-ylethyl)-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 126630275) has the molecular formula C₃₆H₄₈N₆O₆ and a molecular weight of 660.82 g/mol. Its IUPAC name is (5S,11S,14S,18E)-2,17,17-trimethyl-11-(2-oxo-2-piperidin-1-ylethyl)-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: (5S,11S,14S,18E)-2,17,17-trimethyl-11-(2-oxo-2-piperidin-1-ylethyl)-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: 126630275
• Molecular Formula: C₃₆H₄₈N₆O₆
• Molecular Weight: 660.82 g/mol
• Exact Mass: 660.36
• IUPAC Name: (5S,11S,14S,18E)-2,17,17-trimethyl-11-(2-oxo-2-piperidin-1-ylethyl)-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: CC1OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](CC(=O)N2CCCCC2)NC(=O)[C@H](C(C)C)NC(=O)C(C)(C)/C=C/c2ccc3ccc1nc3c2
• InChI: InChI=1S/C36H48N6O6/c1-22(2)31-32(44)38-29(21-30(43)41-17-7-6-8-18-41)33(45)42-19-9-10-27(40-42)34(46)48-23(3)26-14-13-25-12-11-24(20-28(25)37-26)15-16-36(4,5)35(47)39-31/h11-16,20,22-23,27,29,31,40H,6-10,17-19,21H2,1-5H3,(H,38,44)(H,39,47)/b16-15+/t23?,27-,29-,31-/m0/s1
• InChIKey: QOWZIHUZHVVWML-UKCWNNEVSA-N
• XLogP: 3.42
• TPSA: 150.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.82
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S,11S,14S,18E)-2,17,17-trimethyl-11-(2-oxo-2-piperidin-1-ylethyl)-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 (5S,11S,14S,18E)-2,17,17-trimethyl-11-(2-oxo-2-piperidin-1-ylethyl)-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 126630275) is (5S,11S,14S,18E)-2,17,17-trimethyl-11-(2-oxo-2-piperidin-1-ylethyl)-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 (5S,11S,14S,18E)-2,17,17-trimethyl-11-(2-oxo-2-piperidin-1-ylethyl)-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 (5S,11S,14S,18E)-2,17,17-trimethyl-11-(2-oxo-2-piperidin-1-ylethyl)-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 CC1OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](CC(=O)N2CCCCC2)NC(=O)[C@H](C(C)C)NC(=O)C(C)(C)/C=C/c2ccc3ccc1nc3c2.

What is the InChIKey of (5S,11S,14S,18E)-2,17,17-trimethyl-11-(2-oxo-2-piperidin-1-ylethyl)-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 QOWZIHUZHVVWML-UKCWNNEVSA-N. The full InChI is InChI=1S/C36H48N6O6/c1-22(2)31-32(44)38-29(21-30(43)41-17-7-6-8-18-41)33(45)42-19-9-10-27(40-42)34(46)48-23(3)26-14-13-25-12-11-24(20-28(25)37-26)15-16-36(4,5)35(47)39-31/h11-16,20,22-23,27,29,31,40H,6-10,17-19,21H2,1-5H3,(H,38,44)(H,39,47)/b16-15+/t23?,27-,29-,31-/m0/s1.

What are the key properties of (5S,11S,14S,18E)-2,17,17-trimethyl-11-(2-oxo-2-piperidin-1-ylethyl)-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?

(5S,11S,14S,18E)-2,17,17-trimethyl-11-(2-oxo-2-piperidin-1-ylethyl)-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 660.82 g/mol, XLogP of 3.42, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,11S,14S,18E)-2,17,17-trimethyl-11-(2-oxo-2-piperidin-1-ylethyl)-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 126630275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126630275 — identifiers, structure, computed properties (public domain)

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