16-methoxy-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-5,24-diol

C29H26O4 — CID 11510446

IUPAC16-methoxy-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-5,24-diol
SMILESCOc1ccc2cc1Oc1ccc(cc1)CCc1cc(O)ccc1-c1ccc(cc1O)CC2
InChIInChI=1S/C29H26O4/c1-32-28-15-8-21-3-2-20-7-13-26(27(31)16-20)25-14-10-23(30)18-22(25)9-4-19-5-11-24(12-6-19)33-29(28)17-21/h5-8,10-18,30-31H,2-4,9H2,1H3
InChIKeyJYKRDVGMNOVIMG-UHFFFAOYSA-N
MW438.52 g/mol
LogP6.45
Rot. Bonds1

About 16-methoxy-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-5,24-diol

16-methoxy-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-5,24-diol (PubChem CID 11510446) has the molecular formula C29H26O4 and a molecular weight of 438.52 g/mol. Its IUPAC name is 16-methoxy-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-5,24-diol.

Molecular Properties

Compound Name16-methoxy-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-5,24-diol
PubChem CID11510446
Molecular FormulaC29H26O4
Molecular Weight438.52 g/mol
Exact Mass438.18
IUPAC Name16-methoxy-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-5,24-diol
SMILESCOc1ccc2cc1Oc1ccc(cc1)CCc1cc(O)ccc1-c1ccc(cc1O)CC2
InChIInChI=1S/C29H26O4/c1-32-28-15-8-21-3-2-20-7-13-26(27(31)16-20)25-14-10-23(30)18-22(25)9-4-19-5-11-24(12-6-19)33-29(28)17-21/h5-8,10-18,30-31H,2-4,9H2,1H3
InChIKeyJYKRDVGMNOVIMG-UHFFFAOYSA-N
XLogP6.45
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 16-methoxy-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-5,24-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-methoxy-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-5,24-diol?
The IUPAC name of 16-methoxy-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-5,24-diol (CID 11510446) is 16-methoxy-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-5,24-diol.
What is the SMILES notation for 16-methoxy-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-5,24-diol?
The canonical SMILES for 16-methoxy-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-5,24-diol is COc1ccc2cc1Oc1ccc(cc1)CCc1cc(O)ccc1-c1ccc(cc1O)CC2.
What is the InChIKey of 16-methoxy-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-5,24-diol?
The InChIKey is JYKRDVGMNOVIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O4/c1-32-28-15-8-21-3-2-20-7-13-26(27(31)16-20)25-14-10-23(30)18-22(25)9-4-19-5-11-24(12-6-19)33-29(28)17-21/h5-8,10-18,30-31H,2-4,9H2,1H3.
What are the key properties of 16-methoxy-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-5,24-diol?
16-methoxy-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-5,24-diol has a molecular weight of 438.52 g/mol, XLogP of 6.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methoxy-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-5,24-diol is sourced from PubChem (CID 11510446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).