(16E,18E)-11-butan-2-yl-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione

C30H42N2O5 — CID 138599254

About (16E,18E)-11-butan-2-yl-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione

(16E,18E)-11-butan-2-yl-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione (PubChem CID 138599254) has the molecular formula C30H42N2O5 and a molecular weight of 510.68 g/mol. Its IUPAC name is (16E,18E)-11-butan-2-yl-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione.

Molecular Properties

• Compound Name: (16E,18E)-11-butan-2-yl-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
• PubChem CID: 138599254
• Molecular Formula: C30H42N2O5
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.31
• IUPAC Name: (16E,18E)-11-butan-2-yl-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
• SMILES: CCC(C)c1c(OC)cc2cc1N(C)C(=O)CCC1(C)OC1CC1CC(C/C=C/C=C(\C)C2)NC(=O)O1
• InChI: InChI=1S/C30H42N2O5/c1-7-20(3)28-24-15-21(16-25(28)35-6)14-19(2)10-8-9-11-22-17-23(36-29(34)31-22)18-26-30(4,37-26)13-12-27(33)32(24)5/h8-10,15-16,20,22-23,26H,7,11-14,17-18H2,1-6H3,(H,31,34)/b9-8+,19-10+
• InChIKey: XKSCFDMKGAOYKW-HMMGSGLESA-N
• XLogP: 5.82
• TPSA: 80.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (16E,18E)-11-butan-2-yl-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?

The IUPAC name of (16E,18E)-11-butan-2-yl-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione (CID 138599254) is (16E,18E)-11-butan-2-yl-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione.

What is the SMILES notation for (16E,18E)-11-butan-2-yl-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?

The canonical SMILES for (16E,18E)-11-butan-2-yl-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione is CCC(C)c1c(OC)cc2cc1N(C)C(=O)CCC1(C)OC1CC1CC(C/C=C/C=C(\C)C2)NC(=O)O1.

What is the InChIKey of (16E,18E)-11-butan-2-yl-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?

The InChIKey is XKSCFDMKGAOYKW-HMMGSGLESA-N. The full InChI is InChI=1S/C30H42N2O5/c1-7-20(3)28-24-15-21(16-25(28)35-6)14-19(2)10-8-9-11-22-17-23(36-29(34)31-22)18-26-30(4,37-26)13-12-27(33)32(24)5/h8-10,15-16,20,22-23,26H,7,11-14,17-18H2,1-6H3,(H,31,34)/b9-8+,19-10+.

What are the key properties of (16E,18E)-11-butan-2-yl-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?

(16E,18E)-11-butan-2-yl-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione has a molecular weight of 510.68 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (16E,18E)-11-butan-2-yl-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione is sourced from PubChem (CID 138599254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).