14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-pyridin-3-ylethenyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol

C28H36F2N2O3 — CID 123595775

About 14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-pyridin-3-ylethenyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol

14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-pyridin-3-ylethenyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol (PubChem CID 123595775) has the molecular formula C28H36F2N2O3 and a molecular weight of 486.60 g/mol. Its IUPAC name is 14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-pyridin-3-ylethenyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol.

Molecular Properties

• Compound Name: 14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-pyridin-3-ylethenyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol
• PubChem CID: 123595775
• Molecular Formula: C28H36F2N2O3
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.27
• IUPAC Name: 14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-pyridin-3-ylethenyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol
• SMILES: CN(C)C1CC23CCC4(O2)C2CC=C(C=Cc5cccnc5)C2(C)CCC4(F)CC3(F)C(O)C1O
• InChI: InChI=1S/C28H36F2N2O3/c1-24-10-11-25(29)17-27(30)23(34)22(33)20(32(2)3)15-26(27)12-13-28(25,35-26)21(24)9-8-19(24)7-6-18-5-4-14-31-16-18/h4-8,14,16,20-23,33-34H,9-13,15,17H2,1-3H3
• InChIKey: FHUHHMRWXUFTQG-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 65.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.60
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-pyridin-3-ylethenyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol?

The IUPAC name of 14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-pyridin-3-ylethenyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol (CID 123595775) is 14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-pyridin-3-ylethenyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol.

What is the SMILES notation for 14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-pyridin-3-ylethenyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol?

The canonical SMILES for 14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-pyridin-3-ylethenyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol is CN(C)C1CC23CCC4(O2)C2CC=C(C=Cc5cccnc5)C2(C)CCC4(F)CC3(F)C(O)C1O.

What is the InChIKey of 14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-pyridin-3-ylethenyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol?

The InChIKey is FHUHHMRWXUFTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N2O3/c1-24-10-11-25(29)17-27(30)23(34)22(33)20(32(2)3)15-26(27)12-13-28(25,35-26)21(24)9-8-19(24)7-6-18-5-4-14-31-16-18/h4-8,14,16,20-23,33-34H,9-13,15,17H2,1-3H3.

What are the key properties of 14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-pyridin-3-ylethenyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol?

14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-pyridin-3-ylethenyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol has a molecular weight of 486.60 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-pyridin-3-ylethenyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol is sourced from PubChem (CID 123595775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).