2,15-dioxapentacyclo[21.2.2.13,7.110,14.116,20]triaconta-1(25),3,5,7(30),10(29),11,13,16,18,20(28),23,26-dodecaene-4,17,25-triol

C28H24O5 — CID 86573262

IUPAC2,15-dioxapentacyclo[21.2.2.13,7.110,14.116,20]triaconta-1(25),3,5,7(30),10(29),11,13,16,18,20(28),23,26-dodecaene-4,17,25-triol
SMILESOc1ccc2cc1Oc1cccc(c1)CCc1ccc(O)c(c1)Oc1ccc(cc1O)CC2
InChIInChI=1S/C28H24O5/c29-23-11-8-20-7-5-19-10-13-26(25(31)15-19)33-28-17-21(9-12-24(28)30)6-4-18-2-1-3-22(14-18)32-27(23)16-20/h1-3,8-17,29-31H,4-7H2
InChIKeyWQGDHVJOCRZDIM-UHFFFAOYSA-N
MW440.50 g/mol
LogP6.27
Rot. Bonds

About 2,15-dioxapentacyclo[21.2.2.13,7.110,14.116,20]triaconta-1(25),3,5,7(30),10(29),11,13,16,18,20(28),23,26-dodecaene-4,17,25-triol

2,15-dioxapentacyclo[21.2.2.13,7.110,14.116,20]triaconta-1(25),3,5,7(30),10(29),11,13,16,18,20(28),23,26-dodecaene-4,17,25-triol (PubChem CID 86573262) has the molecular formula C28H24O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2,15-dioxapentacyclo[21.2.2.13,7.110,14.116,20]triaconta-1(25),3,5,7(30),10(29),11,13,16,18,20(28),23,26-dodecaene-4,17,25-triol.

Molecular Properties

Compound Name2,15-dioxapentacyclo[21.2.2.13,7.110,14.116,20]triaconta-1(25),3,5,7(30),10(29),11,13,16,18,20(28),23,26-dodecaene-4,17,25-triol
PubChem CID86573262
Molecular FormulaC28H24O5
Molecular Weight440.50 g/mol
Exact Mass440.16
IUPAC Name2,15-dioxapentacyclo[21.2.2.13,7.110,14.116,20]triaconta-1(25),3,5,7(30),10(29),11,13,16,18,20(28),23,26-dodecaene-4,17,25-triol
SMILESOc1ccc2cc1Oc1cccc(c1)CCc1ccc(O)c(c1)Oc1ccc(cc1O)CC2
InChIInChI=1S/C28H24O5/c29-23-11-8-20-7-5-19-10-13-26(25(31)15-19)33-28-17-21(9-12-24(28)30)6-4-18-2-1-3-22(14-18)32-27(23)16-20/h1-3,8-17,29-31H,4-7H2
InChIKeyWQGDHVJOCRZDIM-UHFFFAOYSA-N
XLogP6.27
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2,15-dioxapentacyclo[21.2.2.13,7.110,14.116,20]triaconta-1(25),3,5,7(30),10(29),11,13,16,18,20(28),23,26-dodecaene-4,17,25-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,15-dioxapentacyclo[21.2.2.13,7.110,14.116,20]triaconta-1(25),3,5,7(30),10(29),11,13,16,18,20(28),23,26-dodecaene-4,17,25-triol?
The IUPAC name of 2,15-dioxapentacyclo[21.2.2.13,7.110,14.116,20]triaconta-1(25),3,5,7(30),10(29),11,13,16,18,20(28),23,26-dodecaene-4,17,25-triol (CID 86573262) is 2,15-dioxapentacyclo[21.2.2.13,7.110,14.116,20]triaconta-1(25),3,5,7(30),10(29),11,13,16,18,20(28),23,26-dodecaene-4,17,25-triol.
What is the SMILES notation for 2,15-dioxapentacyclo[21.2.2.13,7.110,14.116,20]triaconta-1(25),3,5,7(30),10(29),11,13,16,18,20(28),23,26-dodecaene-4,17,25-triol?
The canonical SMILES for 2,15-dioxapentacyclo[21.2.2.13,7.110,14.116,20]triaconta-1(25),3,5,7(30),10(29),11,13,16,18,20(28),23,26-dodecaene-4,17,25-triol is Oc1ccc2cc1Oc1cccc(c1)CCc1ccc(O)c(c1)Oc1ccc(cc1O)CC2.
What is the InChIKey of 2,15-dioxapentacyclo[21.2.2.13,7.110,14.116,20]triaconta-1(25),3,5,7(30),10(29),11,13,16,18,20(28),23,26-dodecaene-4,17,25-triol?
The InChIKey is WQGDHVJOCRZDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O5/c29-23-11-8-20-7-5-19-10-13-26(25(31)15-19)33-28-17-21(9-12-24(28)30)6-4-18-2-1-3-22(14-18)32-27(23)16-20/h1-3,8-17,29-31H,4-7H2.
What are the key properties of 2,15-dioxapentacyclo[21.2.2.13,7.110,14.116,20]triaconta-1(25),3,5,7(30),10(29),11,13,16,18,20(28),23,26-dodecaene-4,17,25-triol?
2,15-dioxapentacyclo[21.2.2.13,7.110,14.116,20]triaconta-1(25),3,5,7(30),10(29),11,13,16,18,20(28),23,26-dodecaene-4,17,25-triol has a molecular weight of 440.50 g/mol, XLogP of 6.27, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,15-dioxapentacyclo[21.2.2.13,7.110,14.116,20]triaconta-1(25),3,5,7(30),10(29),11,13,16,18,20(28),23,26-dodecaene-4,17,25-triol is sourced from PubChem (CID 86573262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).