(2R,5S,11S,14S)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone

C26H31N5O6 — CID 123172839

About (2R,5S,11S,14S)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[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)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (PubChem CID 123172839) has the molecular formula C26H31N5O6 and a molecular weight of 509.56 g/mol. Its IUPAC name is (2R,5S,11S,14S)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone.

Molecular Properties

• Compound Name: (2R,5S,11S,14S)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
• PubChem CID: 123172839
• Molecular Formula: C26H31N5O6
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.23
• IUPAC Name: (2R,5S,11S,14S)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
• SMILES: C[C@@H]1NC(=O)[C@H](CO)NC(=O)CC=Cc2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C1=O
• InChI: InChI=1S/C26H31N5O6/c1-15-25(35)31-10-4-6-21(30-31)26(36)37-16(2)17-8-9-18-13-27-20(12-19(18)11-17)5-3-7-23(33)29-22(14-32)24(34)28-15/h3,5,8-9,11-13,15-16,21-22,30,32H,4,6-7,10,14H2,1-2H3,(H,28,34)(H,29,33)/t15-,16+,21-,22-/m0/s1
• InChIKey: SJLWCPQYIQQPPT-KFVVBQDRSA-N
• XLogP: 0.73
• TPSA: 149.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone?

The IUPAC name of (2R,5S,11S,14S)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (CID 123172839) is (2R,5S,11S,14S)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone.

What is the SMILES notation for (2R,5S,11S,14S)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone?

The canonical SMILES for (2R,5S,11S,14S)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone is C[C@@H]1NC(=O)[C@H](CO)NC(=O)CC=Cc2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C1=O.

What is the InChIKey of (2R,5S,11S,14S)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone?

The InChIKey is SJLWCPQYIQQPPT-KFVVBQDRSA-N. The full InChI is InChI=1S/C26H31N5O6/c1-15-25(35)31-10-4-6-21(30-31)26(36)37-16(2)17-8-9-18-13-27-20(12-19(18)11-17)5-3-7-23(33)29-22(14-32)24(34)28-15/h3,5,8-9,11-13,15-16,21-22,30,32H,4,6-7,10,14H2,1-2H3,(H,28,34)(H,29,33)/t15-,16+,21-,22-/m0/s1.

What are the key properties of (2R,5S,11S,14S)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[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)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone has a molecular weight of 509.56 g/mol, XLogP of 0.73, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,11S,14S)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 123172839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).