(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol

C26H34F2N2O3 — CID 90340540

IUPAC(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol
SMILESCN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5cccnc5)[C@@]2(C)CCC4(F)CC3(F)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H34F2N2O3/c1-22-8-9-23(27)15-25(28)21(32)20(31)18(30(2)3)13-24(25)10-11-26(23,33-24)19(22)7-6-17(22)16-5-4-12-29-14-16/h4-6,12,14,18-21,31-32H,7-11,13,15H2,1-3H3/t18-,19?,20+,21-,22+,23?,24+,25?,26-/m0/s1
InChIKeyZLGHRMKHVONZHK-QFSZXLLBSA-N
MW460.57 g/mol
LogP3.45
Rot. Bonds2

About (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol

(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol (PubChem CID 90340540) has the molecular formula C26H34F2N2O3 and a molecular weight of 460.57 g/mol. Its IUPAC name is (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol.

Molecular Properties

Compound Name(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol
PubChem CID90340540
Molecular FormulaC26H34F2N2O3
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Name(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol
SMILESCN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5cccnc5)[C@@]2(C)CCC4(F)CC3(F)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H34F2N2O3/c1-22-8-9-23(27)15-25(28)21(32)20(31)18(30(2)3)13-24(25)10-11-26(23,33-24)19(22)7-6-17(22)16-5-4-12-29-14-16/h4-6,12,14,18-21,31-32H,7-11,13,15H2,1-3H3/t18-,19?,20+,21-,22+,23?,24+,25?,26-/m0/s1
InChIKeyZLGHRMKHVONZHK-QFSZXLLBSA-N
XLogP3.45
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol?
The IUPAC name of (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol (CID 90340540) is (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol.
What is the SMILES notation for (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol?
The canonical SMILES for (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol is CN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5cccnc5)[C@@]2(C)CCC4(F)CC3(F)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol?
The InChIKey is ZLGHRMKHVONZHK-QFSZXLLBSA-N. The full InChI is InChI=1S/C26H34F2N2O3/c1-22-8-9-23(27)15-25(28)21(32)20(31)18(30(2)3)13-24(25)10-11-26(23,33-24)19(22)7-6-17(22)16-5-4-12-29-14-16/h4-6,12,14,18-21,31-32H,7-11,13,15H2,1-3H3/t18-,19?,20+,21-,22+,23?,24+,25?,26-/m0/s1.
What are the key properties of (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol?
(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol has a molecular weight of 460.57 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol is sourced from PubChem (CID 90340540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).