7-oxadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,15,17(34),18(27),19(24),20(33),25,28(32),29,35-tetradecaene-6,8,21,23-tetrone

C35H16O5 — CID 89137751

IUPAC7-oxadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,15,17(34),18(27),19(24),20(33),25,28(32),29,35-tetradecaene-6,8,21,23-tetrone
SMILESO=C1OC(=O)c2ccc3c4c(ccc1c24)-c1ccc2c4c1C3CC=c4c1ccc3c4c(ccc2c41)C(=O)CC3=O
InChIInChI=1S/C35H16O5/c36-26-13-27(37)23-10-6-19-15-2-4-17-21-8-12-25-33-24(34(38)40-35(25)39)11-7-20(31(21)33)16-3-1-14(28(15)29(16)17)18-5-9-22(26)32(23)30(18)19/h1-3,5-12,17H,4,13H2
InChIKeySHXVLOMGZHEBTA-UHFFFAOYSA-N
MW516.51 g/mol
LogP6.39
Rot. Bonds

About 7-oxadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,15,17(34),18(27),19(24),20(33),25,28(32),29,35-tetradecaene-6,8,21,23-tetrone

7-oxadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,15,17(34),18(27),19(24),20(33),25,28(32),29,35-tetradecaene-6,8,21,23-tetrone (PubChem CID 89137751) has the molecular formula C35H16O5 and a molecular weight of 516.51 g/mol. Its IUPAC name is 7-oxadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,15,17(34),18(27),19(24),20(33),25,28(32),29,35-tetradecaene-6,8,21,23-tetrone.

Molecular Properties

Compound Name7-oxadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,15,17(34),18(27),19(24),20(33),25,28(32),29,35-tetradecaene-6,8,21,23-tetrone
PubChem CID89137751
Molecular FormulaC35H16O5
Molecular Weight516.51 g/mol
Exact Mass516.10
IUPAC Name7-oxadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,15,17(34),18(27),19(24),20(33),25,28(32),29,35-tetradecaene-6,8,21,23-tetrone
SMILESO=C1OC(=O)c2ccc3c4c(ccc1c24)-c1ccc2c4c1C3CC=c4c1ccc3c4c(ccc2c41)C(=O)CC3=O
InChIInChI=1S/C35H16O5/c36-26-13-27(37)23-10-6-19-15-2-4-17-21-8-12-25-33-24(34(38)40-35(25)39)11-7-20(31(21)33)16-3-1-14(28(15)29(16)17)18-5-9-22(26)32(23)30(18)19/h1-3,5-12,17H,4,13H2
InChIKeySHXVLOMGZHEBTA-UHFFFAOYSA-N
XLogP6.39
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.51
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7-oxadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,15,17(34),18(27),19(24),20(33),25,28(32),29,35-tetradecaene-6,8,21,23-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-oxadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,15,17(34),18(27),19(24),20(33),25,28(32),29,35-tetradecaene-6,8,21,23-tetrone?
The IUPAC name of 7-oxadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,15,17(34),18(27),19(24),20(33),25,28(32),29,35-tetradecaene-6,8,21,23-tetrone (CID 89137751) is 7-oxadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,15,17(34),18(27),19(24),20(33),25,28(32),29,35-tetradecaene-6,8,21,23-tetrone.
What is the SMILES notation for 7-oxadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,15,17(34),18(27),19(24),20(33),25,28(32),29,35-tetradecaene-6,8,21,23-tetrone?
The canonical SMILES for 7-oxadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,15,17(34),18(27),19(24),20(33),25,28(32),29,35-tetradecaene-6,8,21,23-tetrone is O=C1OC(=O)c2ccc3c4c(ccc1c24)-c1ccc2c4c1C3CC=c4c1ccc3c4c(ccc2c41)C(=O)CC3=O.
What is the InChIKey of 7-oxadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,15,17(34),18(27),19(24),20(33),25,28(32),29,35-tetradecaene-6,8,21,23-tetrone?
The InChIKey is SHXVLOMGZHEBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H16O5/c36-26-13-27(37)23-10-6-19-15-2-4-17-21-8-12-25-33-24(34(38)40-35(25)39)11-7-20(31(21)33)16-3-1-14(28(15)29(16)17)18-5-9-22(26)32(23)30(18)19/h1-3,5-12,17H,4,13H2.
What are the key properties of 7-oxadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,15,17(34),18(27),19(24),20(33),25,28(32),29,35-tetradecaene-6,8,21,23-tetrone?
7-oxadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,15,17(34),18(27),19(24),20(33),25,28(32),29,35-tetradecaene-6,8,21,23-tetrone has a molecular weight of 516.51 g/mol, XLogP of 6.39, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,15,17(34),18(27),19(24),20(33),25,28(32),29,35-tetradecaene-6,8,21,23-tetrone is sourced from PubChem (CID 89137751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).