7-[(3-ethyloxetan-3-yl)methoxy]-11,22-dimethyl-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

C40H40N2O6 — CID 140789733

About 7-[(3-ethyloxetan-3-yl)methoxy]-11,22-dimethyl-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

7-[(3-ethyloxetan-3-yl)methoxy]-11,22-dimethyl-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (PubChem CID 140789733) has the molecular formula C40H40N2O6 and a molecular weight of 644.77 g/mol. Its IUPAC name is 7-[(3-ethyloxetan-3-yl)methoxy]-11,22-dimethyl-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 7-[(3-ethyloxetan-3-yl)methoxy]-11,22-dimethyl-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
• PubChem CID: 140789733
• Molecular Formula: C40H40N2O6
• Molecular Weight: 644.77 g/mol
• Exact Mass: 644.29
• IUPAC Name: 7-[(3-ethyloxetan-3-yl)methoxy]-11,22-dimethyl-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
• SMILES: CCCCCCCCN1C(=O)c2ccc3c4c(C)cc5c6c(ccc(c7c(C)cc(c2c37)C1=O)c64)C(=O)N(OCC1(CC)COC1)C5=O
• InChI: InChI=1S/C40H40N2O6/c1-5-7-8-9-10-11-16-41-36(43)26-14-12-24-31-23(4)18-29-33-27(38(45)42(39(29)46)48-21-40(6-2)19-47-20-40)15-13-25(35(31)33)30-22(3)17-28(37(41)44)32(26)34(24)30/h12-15,17-18H,5-11,16,19-21H2,1-4H3
• InChIKey: KZVNUCMMDDYCIV-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.77
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(3-ethyloxetan-3-yl)methoxy]-11,22-dimethyl-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?

The IUPAC name of 7-[(3-ethyloxetan-3-yl)methoxy]-11,22-dimethyl-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (CID 140789733) is 7-[(3-ethyloxetan-3-yl)methoxy]-11,22-dimethyl-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 7-[(3-ethyloxetan-3-yl)methoxy]-11,22-dimethyl-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?

The canonical SMILES for 7-[(3-ethyloxetan-3-yl)methoxy]-11,22-dimethyl-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is CCCCCCCCN1C(=O)c2ccc3c4c(C)cc5c6c(ccc(c7c(C)cc(c2c37)C1=O)c64)C(=O)N(OCC1(CC)COC1)C5=O.

What is the InChIKey of 7-[(3-ethyloxetan-3-yl)methoxy]-11,22-dimethyl-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?

The InChIKey is KZVNUCMMDDYCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N2O6/c1-5-7-8-9-10-11-16-41-36(43)26-14-12-24-31-23(4)18-29-33-27(38(45)42(39(29)46)48-21-40(6-2)19-47-20-40)15-13-25(35(31)33)30-22(3)17-28(37(41)44)32(26)34(24)30/h12-15,17-18H,5-11,16,19-21H2,1-4H3.

What are the key properties of 7-[(3-ethyloxetan-3-yl)methoxy]-11,22-dimethyl-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?

7-[(3-ethyloxetan-3-yl)methoxy]-11,22-dimethyl-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone has a molecular weight of 644.77 g/mol, XLogP of 8.26, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-ethyloxetan-3-yl)methoxy]-11,22-dimethyl-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 140789733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).