(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

C34H50N2O6 — CID 139125231

IUPAC(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
SMILESCN1CCC[C@@]23C(=O)C[C@H]4C[C@@H]2CC(=O)[C@@]3(C4)[C@@H](O)CC1.CN1CCC[C@]23C(=O)C[C@@H]4C[C@H]2CC(=O)[C@]3(C4)[C@H](O)CC1
InChIInChI=1S/2C17H25NO3/c2*1-18-5-2-4-16-12-7-11(8-14(16)20)10-17(16,15(21)9-12)13(19)3-6-18/h2*11-13,19H,2-10H2,1H3/t2*11-,12-,13+,16+,17-/m10/s1
InChIKeyCWQREVVQTKQQEA-OZGOKORYSA-N
MW582.78 g/mol
LogP2.82
Rot. Bonds

About (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

(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 (PubChem CID 139125231) has the molecular formula C34H50N2O6 and a molecular weight of 582.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139125231
Molecular FormulaC34H50N2O6
Molecular Weight582.78 g/mol
Exact Mass582.37
IUPAC Name(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
SMILESCN1CCC[C@@]23C(=O)C[C@H]4C[C@@H]2CC(=O)[C@@]3(C4)[C@@H](O)CC1.CN1CCC[C@]23C(=O)C[C@@H]4C[C@H]2CC(=O)[C@]3(C4)[C@H](O)CC1
InChIInChI=1S/2C17H25NO3/c2*1-18-5-2-4-16-12-7-11(8-14(16)20)10-17(16,15(21)9-12)13(19)3-6-18/h2*11-13,19H,2-10H2,1H3/t2*11-,12-,13+,16+,17-/m10/s1
InChIKeyCWQREVVQTKQQEA-OZGOKORYSA-N
XLogP2.82
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.78
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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,3R,9S,12R,14S)-3-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione;hydrate
CID 139041135
(1R,4S,9S,14S)-13-hydroxy-6-methyl-17-oxa-13-azatetracyclo[12.2.1.01,9.04,9]heptadecane-2,8-dione
CID 135024468
(1S,2R,4R,6R,9R)-2-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecan-8-one
CID 162902580
(1R,4S,6S)-6-hydroxy-1-methylbicyclo[2.2.2]octan-2-one
CID 11789422
(1S,4R,6S,8Z)-8-hydroxyimino-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadecan-2-one
CID 102020956
(4S)-1-methylazepan-4-ol
CID 29414429
(6R,11R)-2-methyl-2-azaspiro[5.5]undecan-11-ol
CID 10986949
(4S)-1-methylazepan-4-ol;hydrochloride
CID 175654046
4-(2,3-dihydro-1H-indol-2-yl)-1-methylazepan-4-ol
CID 65075178
(1S,5R,6S,8R)-5-hydroxytricyclo[6.2.2.01,6]dodecan-10-one
CID 101488524
5-hydroxy-6-methyl-13-azatetracyclo[7.7.0.01,13.04,9]hexadecane-2,8-dione
CID 579727

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCC[C@@]23C(=O)C[C@H]4C[C@@H]2CC(=O)[C@@]3(C4)[C@@H](O)CC1.CN1CCC[C@]23C(=O)C[C@@H]4C[C@H]2CC(=O)[C@]3(C4)[C@H](O)CC1.
What is the InChIKey of (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?
The InChIKey is CWQREVVQTKQQEA-OZGOKORYSA-N. The full InChI is InChI=1S/2C17H25NO3/c2*1-18-5-2-4-16-12-7-11(8-14(16)20)10-17(16,15(21)9-12)13(19)3-6-18/h2*11-13,19H,2-10H2,1H3/t2*11-,12-,13+,16+,17-/m10/s1.
What are the key properties of (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?
(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 has a molecular weight of 582.78 g/mol, XLogP of 2.82, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139125231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).