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-3,24-diol

C29H26O4 — CID 14132198

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-3,24-diol
SMILESCOc1ccc2cc1Oc1ccc(cc1)CCc1cccc(O)c1-c1ccc(cc1O)CC2
InChIInChI=1S/C29H26O4/c1-32-27-16-11-21-6-5-20-10-15-24(26(31)17-20)29-22(3-2-4-25(29)30)12-7-19-8-13-23(14-9-19)33-28(27)18-21/h2-4,8-11,13-18,30-31H,5-7,12H2,1H3
InChIKeyXLGPTVJCHRTFPZ-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-3,24-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-3,24-diol (PubChem CID 14132198) 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-3,24-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-3,24-diol
PubChem CID14132198
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-3,24-diol
SMILESCOc1ccc2cc1Oc1ccc(cc1)CCc1cccc(O)c1-c1ccc(cc1O)CC2
InChIInChI=1S/C29H26O4/c1-32-27-16-11-21-6-5-20-10-15-24(26(31)17-20)29-22(3-2-4-25(29)30)12-7-19-8-13-23(14-9-19)33-28(27)18-21/h2-4,8-11,13-18,30-31H,5-7,12H2,1H3
InChIKeyXLGPTVJCHRTFPZ-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-3,24-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-3,24-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-3,24-diol (CID 14132198) 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-3,24-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-3,24-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-3,24-diol is COc1ccc2cc1Oc1ccc(cc1)CCc1cccc(O)c1-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-3,24-diol?
The InChIKey is XLGPTVJCHRTFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O4/c1-32-27-16-11-21-6-5-20-10-15-24(26(31)17-20)29-22(3-2-4-25(29)30)12-7-19-8-13-23(14-9-19)33-28(27)18-21/h2-4,8-11,13-18,30-31H,5-7,12H2,1H3.
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-3,24-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-3,24-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-3,24-diol is sourced from PubChem (CID 14132198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).