(10S,15S)-12-(2-hydroxy-4-methylbenzoyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione

C33H38N4O8 — CID 131909984

About (10S,15S)-12-(2-hydroxy-4-methylbenzoyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione

(10S,15S)-12-(2-hydroxy-4-methylbenzoyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione (PubChem CID 131909984) has the molecular formula C33H38N4O8 and a molecular weight of 618.69 g/mol. Its IUPAC name is (10S,15S)-12-(2-hydroxy-4-methylbenzoyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione.

Molecular Properties

• Compound Name: (10S,15S)-12-(2-hydroxy-4-methylbenzoyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
• PubChem CID: 131909984
• Molecular Formula: C33H38N4O8
• Molecular Weight: 618.69 g/mol
• Exact Mass: 618.27
• IUPAC Name: (10S,15S)-12-(2-hydroxy-4-methylbenzoyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
• SMILES: COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(C(=O)c3ccc(C)cc3O)C[C@@H]1OCc1cccc(c1)O2
• InChI: InChI=1S/C33H38N4O8/c1-21-6-7-27(29(38)14-21)32(40)37-11-8-28-30(19-37)44-20-22-4-3-5-24(15-22)45-26-17-23(16-25(18-26)43-13-12-42-2)31(39)34-9-10-35-33(41)36-28/h3-7,14-18,28,30,38H,8-13,19-20H2,1-2H3,(H,34,39)(H2,35,36,41)/t28-,30-/m0/s1
• InChIKey: FWVRSSDNNYZNLC-JDXGNMNLSA-N
• XLogP: 3.36
• TPSA: 147.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.69
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10S,15S)-12-(2-hydroxy-4-methylbenzoyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?

The IUPAC name of (10S,15S)-12-(2-hydroxy-4-methylbenzoyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione (CID 131909984) is (10S,15S)-12-(2-hydroxy-4-methylbenzoyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione.

What is the SMILES notation for (10S,15S)-12-(2-hydroxy-4-methylbenzoyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?

The canonical SMILES for (10S,15S)-12-(2-hydroxy-4-methylbenzoyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione is COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(C(=O)c3ccc(C)cc3O)C[C@@H]1OCc1cccc(c1)O2.

What is the InChIKey of (10S,15S)-12-(2-hydroxy-4-methylbenzoyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?

The InChIKey is FWVRSSDNNYZNLC-JDXGNMNLSA-N. The full InChI is InChI=1S/C33H38N4O8/c1-21-6-7-27(29(38)14-21)32(40)37-11-8-28-30(19-37)44-20-22-4-3-5-24(15-22)45-26-17-23(16-25(18-26)43-13-12-42-2)31(39)34-9-10-35-33(41)36-28/h3-7,14-18,28,30,38H,8-13,19-20H2,1-2H3,(H,34,39)(H2,35,36,41)/t28-,30-/m0/s1.

What are the key properties of (10S,15S)-12-(2-hydroxy-4-methylbenzoyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?

(10S,15S)-12-(2-hydroxy-4-methylbenzoyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione has a molecular weight of 618.69 g/mol, XLogP of 3.36, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,15S)-12-(2-hydroxy-4-methylbenzoyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione is sourced from PubChem (CID 131909984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).