14-oxapentacyclo[21.3.1.12,6.19,13.015,20]nonacosa-1(26),2,4,6(29),7,9(28),10,12,15(20),16,18,23(27),24-tridecaene-3,18,26-triol

C28H22O4 — CID 74021722

IUPAC14-oxapentacyclo[21.3.1.12,6.19,13.015,20]nonacosa-1(26),2,4,6(29),7,9(28),10,12,15(20),16,18,23(27),24-tridecaene-3,18,26-triol
SMILESOc1ccc2c(c1)CCc1ccc(O)c(c1)-c1cc(ccc1O)C=Cc1cccc(c1)O2
InChIInChI=1S/C28H22O4/c29-22-10-13-28-21(17-22)9-6-20-8-12-27(31)25(16-20)24-15-19(7-11-26(24)30)5-4-18-2-1-3-23(14-18)32-28/h1-5,7-8,10-17,29-31H,6,9H2
InChIKeyDLWONXBMHBQJCM-UHFFFAOYSA-N
MW422.48 g/mol
LogP6.53
Rot. Bonds

About 14-oxapentacyclo[21.3.1.12,6.19,13.015,20]nonacosa-1(26),2,4,6(29),7,9(28),10,12,15(20),16,18,23(27),24-tridecaene-3,18,26-triol

14-oxapentacyclo[21.3.1.12,6.19,13.015,20]nonacosa-1(26),2,4,6(29),7,9(28),10,12,15(20),16,18,23(27),24-tridecaene-3,18,26-triol (PubChem CID 74021722) has the molecular formula C28H22O4 and a molecular weight of 422.48 g/mol. Its IUPAC name is 14-oxapentacyclo[21.3.1.12,6.19,13.015,20]nonacosa-1(26),2,4,6(29),7,9(28),10,12,15(20),16,18,23(27),24-tridecaene-3,18,26-triol.

Molecular Properties

Compound Name14-oxapentacyclo[21.3.1.12,6.19,13.015,20]nonacosa-1(26),2,4,6(29),7,9(28),10,12,15(20),16,18,23(27),24-tridecaene-3,18,26-triol
PubChem CID74021722
Molecular FormulaC28H22O4
Molecular Weight422.48 g/mol
Exact Mass422.15
IUPAC Name14-oxapentacyclo[21.3.1.12,6.19,13.015,20]nonacosa-1(26),2,4,6(29),7,9(28),10,12,15(20),16,18,23(27),24-tridecaene-3,18,26-triol
SMILESOc1ccc2c(c1)CCc1ccc(O)c(c1)-c1cc(ccc1O)C=Cc1cccc(c1)O2
InChIInChI=1S/C28H22O4/c29-22-10-13-28-21(17-22)9-6-20-8-12-27(31)25(16-20)24-15-19(7-11-26(24)30)5-4-18-2-1-3-23(14-18)32-28/h1-5,7-8,10-17,29-31H,6,9H2
InChIKeyDLWONXBMHBQJCM-UHFFFAOYSA-N
XLogP6.53
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 14-oxapentacyclo[21.3.1.12,6.19,13.015,20]nonacosa-1(26),2,4,6(29),7,9(28),10,12,15(20),16,18,23(27),24-tridecaene-3,18,26-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-oxapentacyclo[21.3.1.12,6.19,13.015,20]nonacosa-1(26),2,4,6(29),7,9(28),10,12,15(20),16,18,23(27),24-tridecaene-3,18,26-triol?
The IUPAC name of 14-oxapentacyclo[21.3.1.12,6.19,13.015,20]nonacosa-1(26),2,4,6(29),7,9(28),10,12,15(20),16,18,23(27),24-tridecaene-3,18,26-triol (CID 74021722) is 14-oxapentacyclo[21.3.1.12,6.19,13.015,20]nonacosa-1(26),2,4,6(29),7,9(28),10,12,15(20),16,18,23(27),24-tridecaene-3,18,26-triol.
What is the SMILES notation for 14-oxapentacyclo[21.3.1.12,6.19,13.015,20]nonacosa-1(26),2,4,6(29),7,9(28),10,12,15(20),16,18,23(27),24-tridecaene-3,18,26-triol?
The canonical SMILES for 14-oxapentacyclo[21.3.1.12,6.19,13.015,20]nonacosa-1(26),2,4,6(29),7,9(28),10,12,15(20),16,18,23(27),24-tridecaene-3,18,26-triol is Oc1ccc2c(c1)CCc1ccc(O)c(c1)-c1cc(ccc1O)C=Cc1cccc(c1)O2.
What is the InChIKey of 14-oxapentacyclo[21.3.1.12,6.19,13.015,20]nonacosa-1(26),2,4,6(29),7,9(28),10,12,15(20),16,18,23(27),24-tridecaene-3,18,26-triol?
The InChIKey is DLWONXBMHBQJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O4/c29-22-10-13-28-21(17-22)9-6-20-8-12-27(31)25(16-20)24-15-19(7-11-26(24)30)5-4-18-2-1-3-23(14-18)32-28/h1-5,7-8,10-17,29-31H,6,9H2.
What are the key properties of 14-oxapentacyclo[21.3.1.12,6.19,13.015,20]nonacosa-1(26),2,4,6(29),7,9(28),10,12,15(20),16,18,23(27),24-tridecaene-3,18,26-triol?
14-oxapentacyclo[21.3.1.12,6.19,13.015,20]nonacosa-1(26),2,4,6(29),7,9(28),10,12,15(20),16,18,23(27),24-tridecaene-3,18,26-triol has a molecular weight of 422.48 g/mol, XLogP of 6.53, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-oxapentacyclo[21.3.1.12,6.19,13.015,20]nonacosa-1(26),2,4,6(29),7,9(28),10,12,15(20),16,18,23(27),24-tridecaene-3,18,26-triol is sourced from PubChem (CID 74021722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).