(1S,2R,4R,6R,9R)-2-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecan-8-one

C17H27NO2 — CID 162902580

IUPAC(1S,2R,4R,6R,9R)-2-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecan-8-one
SMILESC[C@H]1CC(=O)[C@@]23CCCN4CCC[C@]2(C4)[C@H](O)C[C@H]3C1
InChIInChI=1S/C17H27NO2/c1-12-8-13-10-14(19)16-4-2-6-18(11-16)7-3-5-17(13,16)15(20)9-12/h12-14,19H,2-11H2,1H3/t12-,13-,14-,16+,17+/m1/s1
InChIKeyVALUWIQMFMRUMN-VJDWVQAOSA-N
MW277.41 g/mol
LogP2.23
Rot. Bonds

About (1S,2R,4R,6R,9R)-2-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecan-8-one

(1S,2R,4R,6R,9R)-2-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecan-8-one (PubChem CID 162902580) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is (1S,2R,4R,6R,9R)-2-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecan-8-one.

Molecular Properties

Compound Name(1S,2R,4R,6R,9R)-2-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecan-8-one
PubChem CID162902580
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name(1S,2R,4R,6R,9R)-2-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecan-8-one
SMILESC[C@H]1CC(=O)[C@@]23CCCN4CCC[C@]2(C4)[C@H](O)C[C@H]3C1
InChIInChI=1S/C17H27NO2/c1-12-8-13-10-14(19)16-4-2-6-18(11-16)7-3-5-17(13,16)15(20)9-12/h12-14,19H,2-11H2,1H3/t12-,13-,14-,16+,17+/m1/s1
InChIKeyVALUWIQMFMRUMN-VJDWVQAOSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 135024468
(1S,3R,5S,7R,10S)-7-methyl-14-(2,2,2-trifluoroacetyl)-2-oxa-14-azatetracyclo[8.7.0.01,3.05,10]heptadecan-9-one
CID 46900471
(3R,4aS,8aR)-3,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 22212489
(1S,4R,6S,8Z)-8-hydroxyimino-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadecan-2-one
CID 102020956
(1R,2S,9R,12S,14R)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione
CID 139125232
(1R,2S,9R,12S,14R)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione;(1S,2R,9S,12R,14S)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione
CID 139125231
tert-butyl (1S,6S)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate
CID 135025003
5-hydroxy-6-methyl-13-azatetracyclo[7.7.0.01,13.04,9]hexadecane-2,8-dione
CID 579727
tert-butyl (1S)-4-methyl-2-oxo-13-azatricyclo[7.7.0.01,6]hexadec-8-ene-13-carboxylate
CID 135067265
7-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 78385872
(1R,2R,13R,15S)-2,10-dihydroxy-15-methyl-6-azatetracyclo[7.7.0.01,6.02,13]hexadec-9-en-11-one
CID 177413449
(1R,3R,9S,12R,14S)-3-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione;hydrate
CID 139041135

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,6R,9R)-2-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecan-8-one?
The IUPAC name of (1S,2R,4R,6R,9R)-2-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecan-8-one (CID 162902580) is (1S,2R,4R,6R,9R)-2-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecan-8-one.
What is the SMILES notation for (1S,2R,4R,6R,9R)-2-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecan-8-one?
The canonical SMILES for (1S,2R,4R,6R,9R)-2-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecan-8-one is C[C@H]1CC(=O)[C@@]23CCCN4CCC[C@]2(C4)[C@H](O)C[C@H]3C1.
What is the InChIKey of (1S,2R,4R,6R,9R)-2-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecan-8-one?
The InChIKey is VALUWIQMFMRUMN-VJDWVQAOSA-N. The full InChI is InChI=1S/C17H27NO2/c1-12-8-13-10-14(19)16-4-2-6-18(11-16)7-3-5-17(13,16)15(20)9-12/h12-14,19H,2-11H2,1H3/t12-,13-,14-,16+,17+/m1/s1.
What are the key properties of (1S,2R,4R,6R,9R)-2-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecan-8-one?
(1S,2R,4R,6R,9R)-2-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecan-8-one has a molecular weight of 277.41 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,6R,9R)-2-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecan-8-one is sourced from PubChem (CID 162902580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).