18-nona-1,8-dien-5-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C33H23NO5 — CID 132540214

IUPAC18-nona-1,8-dien-5-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESC=CCCC(CCC=C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)OC5=O
InChIInChI=1S/C33H23NO5/c1-3-5-7-17(8-6-4-2)34-30(35)22-13-9-18-20-11-15-24-29-25(33(38)39-32(24)37)16-12-21(27(20)29)19-10-14-23(31(34)36)28(22)26(18)19/h3-4,9-17H,1-2,5-8H2
InChIKeyXRMVVDWWAGQIGL-UHFFFAOYSA-N
MW513.55 g/mol
LogP6.94
Rot. Bonds7

About 18-nona-1,8-dien-5-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

18-nona-1,8-dien-5-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 132540214) has the molecular formula C33H23NO5 and a molecular weight of 513.55 g/mol. Its IUPAC name is 18-nona-1,8-dien-5-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name18-nona-1,8-dien-5-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
PubChem CID132540214
Molecular FormulaC33H23NO5
Molecular Weight513.55 g/mol
Exact Mass513.16
IUPAC Name18-nona-1,8-dien-5-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESC=CCCC(CCC=C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)OC5=O
InChIInChI=1S/C33H23NO5/c1-3-5-7-17(8-6-4-2)34-30(35)22-13-9-18-20-11-15-24-29-25(33(38)39-32(24)37)16-12-21(27(20)29)19-10-14-23(31(34)36)28(22)26(18)19/h3-4,9-17H,1-2,5-8H2
InChIKeyXRMVVDWWAGQIGL-UHFFFAOYSA-N
XLogP6.94
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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'}

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Frequently Asked Questions

What is the IUPAC name of 18-nona-1,8-dien-5-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 18-nona-1,8-dien-5-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 132540214) is 18-nona-1,8-dien-5-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 18-nona-1,8-dien-5-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 18-nona-1,8-dien-5-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is C=CCCC(CCC=C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)OC5=O.
What is the InChIKey of 18-nona-1,8-dien-5-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The InChIKey is XRMVVDWWAGQIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23NO5/c1-3-5-7-17(8-6-4-2)34-30(35)22-13-9-18-20-11-15-24-29-25(33(38)39-32(24)37)16-12-21(27(20)29)19-10-14-23(31(34)36)28(22)26(18)19/h3-4,9-17H,1-2,5-8H2.
What are the key properties of 18-nona-1,8-dien-5-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
18-nona-1,8-dien-5-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 513.55 g/mol, XLogP of 6.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-nona-1,8-dien-5-yl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 132540214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).