(11R,13E,16S,21S,22S,24E)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaene-12,18-dione

C28H33N3O9 — CID 177463941

About (11R,13E,16S,21S,22S,24E)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaene-12,18-dione

(11R,13E,16S,21S,22S,24E)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaene-12,18-dione (PubChem CID 177463941) has the molecular formula C28H33N3O9 and a molecular weight of 555.58 g/mol. Its IUPAC name is (11R,13E,16S,21S,22S,24E)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaene-12,18-dione.

Molecular Properties

• Compound Name: (11R,13E,16S,21S,22S,24E)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaene-12,18-dione
• PubChem CID: 177463941
• Molecular Formula: C28H33N3O9
• Molecular Weight: 555.58 g/mol
• Exact Mass: 555.22
• IUPAC Name: (11R,13E,16S,21S,22S,24E)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaene-12,18-dione
• SMILES: COC1c2coc(n2)-c2coc(n2)-c2coc(n2)/C=C/C[C@H](OC)[C@@H](C)COC(=O)C[C@@H](O)C/C=C/C(=O)[C@@H]1C
• InChI: InChI=1S/C28H33N3O9/c1-16-12-38-25(34)11-18(32)7-5-8-22(33)17(2)26(36-4)19-13-39-28(30-19)21-15-40-27(31-21)20-14-37-24(29-20)10-6-9-23(16)35-3/h5-6,8,10,13-18,23,26,32H,7,9,11-12H2,1-4H3/b8-5+,10-6+/t16-,17-,18-,23-,26?/m0/s1
• InChIKey: GKZRHWGGWGNIHR-DRYOFAHBSA-N
• XLogP: 4.19
• TPSA: 160.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.58
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (11R,13E,16S,21S,22S,24E)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaene-12,18-dione?

The IUPAC name of (11R,13E,16S,21S,22S,24E)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaene-12,18-dione (CID 177463941) is (11R,13E,16S,21S,22S,24E)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaene-12,18-dione.

What is the SMILES notation for (11R,13E,16S,21S,22S,24E)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaene-12,18-dione?

The canonical SMILES for (11R,13E,16S,21S,22S,24E)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaene-12,18-dione is COC1c2coc(n2)-c2coc(n2)-c2coc(n2)/C=C/C[C@H](OC)[C@@H](C)COC(=O)C[C@@H](O)C/C=C/C(=O)[C@@H]1C.

What is the InChIKey of (11R,13E,16S,21S,22S,24E)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaene-12,18-dione?

The InChIKey is GKZRHWGGWGNIHR-DRYOFAHBSA-N. The full InChI is InChI=1S/C28H33N3O9/c1-16-12-38-25(34)11-18(32)7-5-8-22(33)17(2)26(36-4)19-13-39-28(30-19)21-15-40-27(31-21)20-14-37-24(29-20)10-6-9-23(16)35-3/h5-6,8,10,13-18,23,26,32H,7,9,11-12H2,1-4H3/b8-5+,10-6+/t16-,17-,18-,23-,26?/m0/s1.

What are the key properties of (11R,13E,16S,21S,22S,24E)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaene-12,18-dione?

(11R,13E,16S,21S,22S,24E)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaene-12,18-dione has a molecular weight of 555.58 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,13E,16S,21S,22S,24E)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaene-12,18-dione is sourced from PubChem (CID 177463941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).