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

C28H24O4 — CID 44581395

IUPAC14-oxapentacyclo[21.3.1.12,6.19,13.015,20]nonacosa-1(26),2,4,6(29),9(28),10,12,15(20),16,18,23(27),24-dodecaene-3,18,26-triol
SMILESOc1ccc2c(c1)CCc1ccc(O)c(c1)-c1cc(ccc1O)CCc1cccc(c1)O2
InChIInChI=1S/C28H24O4/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/h1-3,7-8,10-17,29-31H,4-6,9H2
InChIKeyZXMDLMHTDQAKML-UHFFFAOYSA-N
MW424.50 g/mol
LogP6.15
Rot. Bonds

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

14-oxapentacyclo[21.3.1.12,6.19,13.015,20]nonacosa-1(26),2,4,6(29),9(28),10,12,15(20),16,18,23(27),24-dodecaene-3,18,26-triol (PubChem CID 44581395) has the molecular formula C28H24O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 14-oxapentacyclo[21.3.1.12,6.19,13.015,20]nonacosa-1(26),2,4,6(29),9(28),10,12,15(20),16,18,23(27),24-dodecaene-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),9(28),10,12,15(20),16,18,23(27),24-dodecaene-3,18,26-triol
PubChem CID44581395
Molecular FormulaC28H24O4
Molecular Weight424.50 g/mol
Exact Mass424.17
IUPAC Name14-oxapentacyclo[21.3.1.12,6.19,13.015,20]nonacosa-1(26),2,4,6(29),9(28),10,12,15(20),16,18,23(27),24-dodecaene-3,18,26-triol
SMILESOc1ccc2c(c1)CCc1ccc(O)c(c1)-c1cc(ccc1O)CCc1cccc(c1)O2
InChIInChI=1S/C28H24O4/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/h1-3,7-8,10-17,29-31H,4-6,9H2
InChIKeyZXMDLMHTDQAKML-UHFFFAOYSA-N
XLogP6.15
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 14-oxapentacyclo[21.3.1.12,6.19,13.015,20]nonacosa-1(26),2,4,6(29),9(28),10,12,15(20),16,18,23(27),24-dodecaene-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),9(28),10,12,15(20),16,18,23(27),24-dodecaene-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),9(28),10,12,15(20),16,18,23(27),24-dodecaene-3,18,26-triol (CID 44581395) is 14-oxapentacyclo[21.3.1.12,6.19,13.015,20]nonacosa-1(26),2,4,6(29),9(28),10,12,15(20),16,18,23(27),24-dodecaene-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),9(28),10,12,15(20),16,18,23(27),24-dodecaene-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),9(28),10,12,15(20),16,18,23(27),24-dodecaene-3,18,26-triol is Oc1ccc2c(c1)CCc1ccc(O)c(c1)-c1cc(ccc1O)CCc1cccc(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),9(28),10,12,15(20),16,18,23(27),24-dodecaene-3,18,26-triol?
The InChIKey is ZXMDLMHTDQAKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O4/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/h1-3,7-8,10-17,29-31H,4-6,9H2.
What are the key properties of 14-oxapentacyclo[21.3.1.12,6.19,13.015,20]nonacosa-1(26),2,4,6(29),9(28),10,12,15(20),16,18,23(27),24-dodecaene-3,18,26-triol?
14-oxapentacyclo[21.3.1.12,6.19,13.015,20]nonacosa-1(26),2,4,6(29),9(28),10,12,15(20),16,18,23(27),24-dodecaene-3,18,26-triol has a molecular weight of 424.50 g/mol, XLogP of 6.15, 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),9(28),10,12,15(20),16,18,23(27),24-dodecaene-3,18,26-triol is sourced from PubChem (CID 44581395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).