7-(dimethylamino)-14,27-dimethyl-29-oxa-17-azaoctacyclo[12.12.1.12,5.115,19.02,12.05,10.024,27.023,28]nonacosa-10,12,15(28),16,18,20,22,24-octaene-8,9-diol

C31H34N2O3 — CID 123538238

About 7-(dimethylamino)-14,27-dimethyl-29-oxa-17-azaoctacyclo[12.12.1.12,5.115,19.02,12.05,10.024,27.023,28]nonacosa-10,12,15(28),16,18,20,22,24-octaene-8,9-diol

7-(dimethylamino)-14,27-dimethyl-29-oxa-17-azaoctacyclo[12.12.1.12,5.115,19.02,12.05,10.024,27.023,28]nonacosa-10,12,15(28),16,18,20,22,24-octaene-8,9-diol (PubChem CID 123538238) has the molecular formula C31H34N2O3 and a molecular weight of 482.62 g/mol. Its IUPAC name is 7-(dimethylamino)-14,27-dimethyl-29-oxa-17-azaoctacyclo[12.12.1.12,5.115,19.02,12.05,10.024,27.023,28]nonacosa-10,12,15(28),16,18,20,22,24-octaene-8,9-diol.

Molecular Properties

• Compound Name: 7-(dimethylamino)-14,27-dimethyl-29-oxa-17-azaoctacyclo[12.12.1.12,5.115,19.02,12.05,10.024,27.023,28]nonacosa-10,12,15(28),16,18,20,22,24-octaene-8,9-diol
• PubChem CID: 123538238
• Molecular Formula: C31H34N2O3
• Molecular Weight: 482.62 g/mol
• Exact Mass: 482.26
• IUPAC Name: 7-(dimethylamino)-14,27-dimethyl-29-oxa-17-azaoctacyclo[12.12.1.12,5.115,19.02,12.05,10.024,27.023,28]nonacosa-10,12,15(28),16,18,20,22,24-octaene-8,9-diol
• SMILES: CN(C)C1CC23CCC4(O2)C(=CC2(C)c5cncc6cccc(c56)C5=CCC4C52C)C=C3C(O)C1O
• InChI: InChI=1S/C31H34N2O3/c1-28-13-18-12-21-26(34)27(35)23(33(3)4)14-30(21)10-11-31(18,36-30)24-9-8-20(29(24,28)2)19-7-5-6-17-15-32-16-22(28)25(17)19/h5-8,12-13,15-16,23-24,26-27,34-35H,9-11,14H2,1-4H3
• InChIKey: QYFQDJUJVURSKW-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 65.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.62
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-14,27-dimethyl-29-oxa-17-azaoctacyclo[12.12.1.12,5.115,19.02,12.05,10.024,27.023,28]nonacosa-10,12,15(28),16,18,20,22,24-octaene-8,9-diol?

The IUPAC name of 7-(dimethylamino)-14,27-dimethyl-29-oxa-17-azaoctacyclo[12.12.1.12,5.115,19.02,12.05,10.024,27.023,28]nonacosa-10,12,15(28),16,18,20,22,24-octaene-8,9-diol (CID 123538238) is 7-(dimethylamino)-14,27-dimethyl-29-oxa-17-azaoctacyclo[12.12.1.12,5.115,19.02,12.05,10.024,27.023,28]nonacosa-10,12,15(28),16,18,20,22,24-octaene-8,9-diol.

What is the SMILES notation for 7-(dimethylamino)-14,27-dimethyl-29-oxa-17-azaoctacyclo[12.12.1.12,5.115,19.02,12.05,10.024,27.023,28]nonacosa-10,12,15(28),16,18,20,22,24-octaene-8,9-diol?

The canonical SMILES for 7-(dimethylamino)-14,27-dimethyl-29-oxa-17-azaoctacyclo[12.12.1.12,5.115,19.02,12.05,10.024,27.023,28]nonacosa-10,12,15(28),16,18,20,22,24-octaene-8,9-diol is CN(C)C1CC23CCC4(O2)C(=CC2(C)c5cncc6cccc(c56)C5=CCC4C52C)C=C3C(O)C1O.

What is the InChIKey of 7-(dimethylamino)-14,27-dimethyl-29-oxa-17-azaoctacyclo[12.12.1.12,5.115,19.02,12.05,10.024,27.023,28]nonacosa-10,12,15(28),16,18,20,22,24-octaene-8,9-diol?

The InChIKey is QYFQDJUJVURSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O3/c1-28-13-18-12-21-26(34)27(35)23(33(3)4)14-30(21)10-11-31(18,36-30)24-9-8-20(29(24,28)2)19-7-5-6-17-15-32-16-22(28)25(17)19/h5-8,12-13,15-16,23-24,26-27,34-35H,9-11,14H2,1-4H3.

What are the key properties of 7-(dimethylamino)-14,27-dimethyl-29-oxa-17-azaoctacyclo[12.12.1.12,5.115,19.02,12.05,10.024,27.023,28]nonacosa-10,12,15(28),16,18,20,22,24-octaene-8,9-diol?

7-(dimethylamino)-14,27-dimethyl-29-oxa-17-azaoctacyclo[12.12.1.12,5.115,19.02,12.05,10.024,27.023,28]nonacosa-10,12,15(28),16,18,20,22,24-octaene-8,9-diol has a molecular weight of 482.62 g/mol, XLogP of 4.14, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(dimethylamino)-14,27-dimethyl-29-oxa-17-azaoctacyclo[12.12.1.12,5.115,19.02,12.05,10.024,27.023,28]nonacosa-10,12,15(28),16,18,20,22,24-octaene-8,9-diol is sourced from PubChem (CID 123538238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).