(1S,3R,8R,9R,12S,14R,16R)-16-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadecan-10-one

C17H27NO2 — CID 162963749

IUPAC(1S,3R,8R,9R,12S,14R,16R)-16-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadecan-10-one
SMILESC[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@@H]4CCN(C)C[C@@H]4C[C@]23[C@H](O)C1
InChIInChI=1S/C17H27NO2/c1-10-5-12-7-14(19)16-13-3-4-18(2)9-11(13)8-17(12,16)15(20)6-10/h10-13,15-16,20H,3-9H2,1-2H3/t10-,11+,12+,13-,15-,16+,17-/m1/s1
InChIKeyFXQAQYFSGHGITP-MWPPTBCWSA-N
MW277.41 g/mol
LogP1.94
Rot. Bonds

About (1S,3R,8R,9R,12S,14R,16R)-16-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadecan-10-one

(1S,3R,8R,9R,12S,14R,16R)-16-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadecan-10-one (PubChem CID 162963749) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is (1S,3R,8R,9R,12S,14R,16R)-16-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadecan-10-one.

Molecular Properties

Compound Name(1S,3R,8R,9R,12S,14R,16R)-16-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadecan-10-one
PubChem CID162963749
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name(1S,3R,8R,9R,12S,14R,16R)-16-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadecan-10-one
SMILESC[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@@H]4CCN(C)C[C@@H]4C[C@]23[C@H](O)C1
InChIInChI=1S/C17H27NO2/c1-10-5-12-7-14(19)16-13-3-4-18(2)9-11(13)8-17(12,16)15(20)6-10/h10-13,15-16,20H,3-9H2,1-2H3/t10-,11+,12+,13-,15-,16+,17-/m1/s1
InChIKeyFXQAQYFSGHGITP-MWPPTBCWSA-N
XLogP1.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,3R,8R,9R,12S,14R,16R)-16-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadecan-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,8R,9R,12S,14R,16R)-16-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadecan-10-one?
The IUPAC name of (1S,3R,8R,9R,12S,14R,16R)-16-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadecan-10-one (CID 162963749) is (1S,3R,8R,9R,12S,14R,16R)-16-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadecan-10-one.
What is the SMILES notation for (1S,3R,8R,9R,12S,14R,16R)-16-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadecan-10-one?
The canonical SMILES for (1S,3R,8R,9R,12S,14R,16R)-16-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadecan-10-one is C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@@H]4CCN(C)C[C@@H]4C[C@]23[C@H](O)C1.
What is the InChIKey of (1S,3R,8R,9R,12S,14R,16R)-16-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadecan-10-one?
The InChIKey is FXQAQYFSGHGITP-MWPPTBCWSA-N. The full InChI is InChI=1S/C17H27NO2/c1-10-5-12-7-14(19)16-13-3-4-18(2)9-11(13)8-17(12,16)15(20)6-10/h10-13,15-16,20H,3-9H2,1-2H3/t10-,11+,12+,13-,15-,16+,17-/m1/s1.
What are the key properties of (1S,3R,8R,9R,12S,14R,16R)-16-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadecan-10-one?
(1S,3R,8R,9R,12S,14R,16R)-16-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadecan-10-one has a molecular weight of 277.41 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,8R,9R,12S,14R,16R)-16-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadecan-10-one is sourced from PubChem (CID 162963749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).