14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol

C28H24O4 — CID 14132199

IUPAC14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol
SMILESOc1ccc2cc1Oc1ccc(cc1)CCc1cccc(O)c1-c1ccc(cc1O)CC2
InChIInChI=1S/C28H24O4/c29-24-15-10-20-5-4-19-9-14-23(26(31)16-19)28-21(2-1-3-25(28)30)11-6-18-7-12-22(13-8-18)32-27(24)17-20/h1-3,7-10,12-17,29-31H,4-6,11H2
InChIKeyCAILVWNDCKNABC-UHFFFAOYSA-N
MW424.50 g/mol
LogP6.15
Rot. Bonds

About 14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol

14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol (PubChem CID 14132199) has the molecular formula C28H24O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol.

Molecular Properties

Compound Name14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol
PubChem CID14132199
Molecular FormulaC28H24O4
Molecular Weight424.50 g/mol
Exact Mass424.17
IUPAC Name14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol
SMILESOc1ccc2cc1Oc1ccc(cc1)CCc1cccc(O)c1-c1ccc(cc1O)CC2
InChIInChI=1S/C28H24O4/c29-24-15-10-20-5-4-19-9-14-23(26(31)16-19)28-21(2-1-3-25(28)30)11-6-18-7-12-22(13-8-18)32-27(24)17-20/h1-3,7-10,12-17,29-31H,4-6,11H2
InChIKeyCAILVWNDCKNABC-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[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol?
The IUPAC name of 14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol (CID 14132199) is 14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol.
What is the SMILES notation for 14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol?
The canonical SMILES for 14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol is Oc1ccc2cc1Oc1ccc(cc1)CCc1cccc(O)c1-c1ccc(cc1O)CC2.
What is the InChIKey of 14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol?
The InChIKey is CAILVWNDCKNABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O4/c29-24-15-10-20-5-4-19-9-14-23(26(31)16-19)28-21(2-1-3-25(28)30)11-6-18-7-12-22(13-8-18)32-27(24)17-20/h1-3,7-10,12-17,29-31H,4-6,11H2.
What are the key properties of 14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol?
14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-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[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol is sourced from PubChem (CID 14132199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).