(1R,12S,15S,17S)-12-methyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol

C21H27NO2 — CID 171470275

IUPAC(1R,12S,15S,17S)-12-methyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
SMILESCCC[C@H]1C[C@H]2C[C@H]3c4oc5ccc(O)cc5c4C[C@H](C)N(C2)C13
InChIInChI=1S/C21H27NO2/c1-3-4-14-8-13-9-18-20(14)22(11-13)12(2)7-17-16-10-15(23)5-6-19(16)24-21(17)18/h5-6,10,12-14,18,20,23H,3-4,7-9,11H2,1-2H3/t12-,13-,14-,18+,20?/m0/s1
InChIKeyXYCUFGAGMRRCAD-FZLALILJSA-N
MW325.45 g/mol
LogP4.68
Rot. Bonds2

About (1R,12S,15S,17S)-12-methyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol

(1R,12S,15S,17S)-12-methyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol (PubChem CID 171470275) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (1R,12S,15S,17S)-12-methyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol.

Molecular Properties

Compound Name(1R,12S,15S,17S)-12-methyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
PubChem CID171470275
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name(1R,12S,15S,17S)-12-methyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
SMILESCCC[C@H]1C[C@H]2C[C@H]3c4oc5ccc(O)cc5c4C[C@H](C)N(C2)C13
InChIInChI=1S/C21H27NO2/c1-3-4-14-8-13-9-18-20(14)22(11-13)12(2)7-17-16-10-15(23)5-6-19(16)24-21(17)18/h5-6,10,12-14,18,20,23H,3-4,7-9,11H2,1-2H3/t12-,13-,14-,18+,20?/m0/s1
InChIKeyXYCUFGAGMRRCAD-FZLALILJSA-N
XLogP4.68
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,12S,15S,17S)-12-methyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,12S,15S,17S)-12-methyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol?
The IUPAC name of (1R,12S,15S,17S)-12-methyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol (CID 171470275) is (1R,12S,15S,17S)-12-methyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol.
What is the SMILES notation for (1R,12S,15S,17S)-12-methyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol?
The canonical SMILES for (1R,12S,15S,17S)-12-methyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol is CCC[C@H]1C[C@H]2C[C@H]3c4oc5ccc(O)cc5c4C[C@H](C)N(C2)C13.
What is the InChIKey of (1R,12S,15S,17S)-12-methyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol?
The InChIKey is XYCUFGAGMRRCAD-FZLALILJSA-N. The full InChI is InChI=1S/C21H27NO2/c1-3-4-14-8-13-9-18-20(14)22(11-13)12(2)7-17-16-10-15(23)5-6-19(16)24-21(17)18/h5-6,10,12-14,18,20,23H,3-4,7-9,11H2,1-2H3/t12-,13-,14-,18+,20?/m0/s1.
What are the key properties of (1R,12S,15S,17S)-12-methyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol?
(1R,12S,15S,17S)-12-methyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol has a molecular weight of 325.45 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S,15S,17S)-12-methyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol is sourced from PubChem (CID 171470275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).