pentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(24),2(7),3,5,10(28),11,13,15,17,19(27),22,25-dodecaene-5,13,16,24-tetrol

C28H24O4 — CID 11732630

IUPACpentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(24),2(7),3,5,10(28),11,13,15,17,19(27),22,25-dodecaene-5,13,16,24-tetrol
SMILESOc1ccc2c(c1)CCc1ccc(O)c(c1)-c1cc(ccc1O)CCc1ccc-2c(O)c1
InChIInChI=1S/C28H24O4/c29-21-8-10-22-20(16-21)7-3-18-6-12-27(31)25(14-18)24-13-17(5-11-26(24)30)1-2-19-4-9-23(22)28(32)15-19/h4-6,8-16,29-32H,1-3,7H2
InChIKeyZVVCUSDMHMVYJD-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.73
Rot. Bonds

About pentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(24),2(7),3,5,10(28),11,13,15,17,19(27),22,25-dodecaene-5,13,16,24-tetrol

pentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(24),2(7),3,5,10(28),11,13,15,17,19(27),22,25-dodecaene-5,13,16,24-tetrol (PubChem CID 11732630) has the molecular formula C28H24O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is pentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(24),2(7),3,5,10(28),11,13,15,17,19(27),22,25-dodecaene-5,13,16,24-tetrol.

Molecular Properties

Compound Namepentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(24),2(7),3,5,10(28),11,13,15,17,19(27),22,25-dodecaene-5,13,16,24-tetrol
PubChem CID11732630
Molecular FormulaC28H24O4
Molecular Weight424.50 g/mol
Exact Mass424.17
IUPAC Namepentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(24),2(7),3,5,10(28),11,13,15,17,19(27),22,25-dodecaene-5,13,16,24-tetrol
SMILESOc1ccc2c(c1)CCc1ccc(O)c(c1)-c1cc(ccc1O)CCc1ccc-2c(O)c1
InChIInChI=1S/C28H24O4/c29-21-8-10-22-20(16-21)7-3-18-6-12-27(31)25(14-18)24-13-17(5-11-26(24)30)1-2-19-4-9-23(22)28(32)15-19/h4-6,8-16,29-32H,1-3,7H2
InChIKeyZVVCUSDMHMVYJD-UHFFFAOYSA-N
XLogP5.73
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze pentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(24),2(7),3,5,10(28),11,13,15,17,19(27),22,25-dodecaene-5,13,16,24-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(24),2(7),3,5,10(28),11,13,15,17,19(27),22,25-dodecaene-5,13,16,24-tetrol?
The IUPAC name of pentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(24),2(7),3,5,10(28),11,13,15,17,19(27),22,25-dodecaene-5,13,16,24-tetrol (CID 11732630) is pentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(24),2(7),3,5,10(28),11,13,15,17,19(27),22,25-dodecaene-5,13,16,24-tetrol.
What is the SMILES notation for pentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(24),2(7),3,5,10(28),11,13,15,17,19(27),22,25-dodecaene-5,13,16,24-tetrol?
The canonical SMILES for pentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(24),2(7),3,5,10(28),11,13,15,17,19(27),22,25-dodecaene-5,13,16,24-tetrol is Oc1ccc2c(c1)CCc1ccc(O)c(c1)-c1cc(ccc1O)CCc1ccc-2c(O)c1.
What is the InChIKey of pentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(24),2(7),3,5,10(28),11,13,15,17,19(27),22,25-dodecaene-5,13,16,24-tetrol?
The InChIKey is ZVVCUSDMHMVYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O4/c29-21-8-10-22-20(16-21)7-3-18-6-12-27(31)25(14-18)24-13-17(5-11-26(24)30)1-2-19-4-9-23(22)28(32)15-19/h4-6,8-16,29-32H,1-3,7H2.
What are the key properties of pentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(24),2(7),3,5,10(28),11,13,15,17,19(27),22,25-dodecaene-5,13,16,24-tetrol?
pentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(24),2(7),3,5,10(28),11,13,15,17,19(27),22,25-dodecaene-5,13,16,24-tetrol has a molecular weight of 424.50 g/mol, XLogP of 5.73, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(24),2(7),3,5,10(28),11,13,15,17,19(27),22,25-dodecaene-5,13,16,24-tetrol is sourced from PubChem (CID 11732630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).