20-bromo-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,17-diol

C28H23BrO4 — CID 57384064

IUPAC20-bromo-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,17-diol
SMILESOc1ccc2cc1Oc1ccc(cc1)CCc1c(Br)ccc(O)c1Oc1cccc(c1)CC2
InChIInChI=1S/C28H23BrO4/c29-24-13-15-26(31)28-23(24)12-8-18-6-10-21(11-7-18)32-27-17-20(9-14-25(27)30)5-4-19-2-1-3-22(16-19)33-28/h1-3,6-7,9-11,13-17,30-31H,4-5,8,12H2
InChIKeyLMVHHTKZWBBTGF-UHFFFAOYSA-N
MW503.39 g/mol
LogP7.33
Rot. Bonds

About 20-bromo-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,17-diol

20-bromo-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,17-diol (PubChem CID 57384064) has the molecular formula C28H23BrO4 and a molecular weight of 503.39 g/mol. Its IUPAC name is 20-bromo-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,17-diol.

Molecular Properties

Compound Name20-bromo-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,17-diol
PubChem CID57384064
Molecular FormulaC28H23BrO4
Molecular Weight503.39 g/mol
Exact Mass502.08
IUPAC Name20-bromo-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,17-diol
SMILESOc1ccc2cc1Oc1ccc(cc1)CCc1c(Br)ccc(O)c1Oc1cccc(c1)CC2
InChIInChI=1S/C28H23BrO4/c29-24-13-15-26(31)28-23(24)12-8-18-6-10-21(11-7-18)32-27-17-20(9-14-25(27)30)5-4-19-2-1-3-22(16-19)33-28/h1-3,6-7,9-11,13-17,30-31H,4-5,8,12H2
InChIKeyLMVHHTKZWBBTGF-UHFFFAOYSA-N
XLogP7.33
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.39
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 20-bromo-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-bromo-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,17-diol?
The IUPAC name of 20-bromo-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,17-diol (CID 57384064) is 20-bromo-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,17-diol.
What is the SMILES notation for 20-bromo-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,17-diol?
The canonical SMILES for 20-bromo-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,17-diol is Oc1ccc2cc1Oc1ccc(cc1)CCc1c(Br)ccc(O)c1Oc1cccc(c1)CC2.
What is the InChIKey of 20-bromo-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,17-diol?
The InChIKey is LMVHHTKZWBBTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrO4/c29-24-13-15-26(31)28-23(24)12-8-18-6-10-21(11-7-18)32-27-17-20(9-14-25(27)30)5-4-19-2-1-3-22(16-19)33-28/h1-3,6-7,9-11,13-17,30-31H,4-5,8,12H2.
What are the key properties of 20-bromo-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,17-diol?
20-bromo-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,17-diol has a molecular weight of 503.39 g/mol, XLogP of 7.33, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-bromo-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20,24,27-dodecaene-4,17-diol is sourced from PubChem (CID 57384064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).