(3S,5R)-11,11,11-trideuterio-3-(dimethylamino)-4-hydroxy-5-methylundeca-7,9-dien-2-one

C14H25NO2 — CID 90846585

IUPAC(3S,5R)-11,11,11-trideuterio-3-(dimethylamino)-4-hydroxy-5-methylundeca-7,9-dien-2-one
SMILES[2H]C([2H])([2H])C=CC=CC[C@@H](C)C(O)[C@@H](C(C)=O)N(C)C
InChIInChI=1S/C14H25NO2/c1-6-7-8-9-10-11(2)14(17)13(12(3)16)15(4)5/h6-9,11,13-14,17H,10H2,1-5H3/t11-,13-,14?/m1/s1/i1D3
InChIKeyFZZPIOMMMCETQE-JAQTXGRQSA-N
MW242.38 g/mol
LogP2.03
Rot. Bonds8

About (3S,5R)-11,11,11-trideuterio-3-(dimethylamino)-4-hydroxy-5-methylundeca-7,9-dien-2-one

(3S,5R)-11,11,11-trideuterio-3-(dimethylamino)-4-hydroxy-5-methylundeca-7,9-dien-2-one (PubChem CID 90846585) has the molecular formula C14H25NO2 and a molecular weight of 242.38 g/mol. Its IUPAC name is (3S,5R)-11,11,11-trideuterio-3-(dimethylamino)-4-hydroxy-5-methylundeca-7,9-dien-2-one.

Molecular Properties

Compound Name(3S,5R)-11,11,11-trideuterio-3-(dimethylamino)-4-hydroxy-5-methylundeca-7,9-dien-2-one
PubChem CID90846585
Molecular FormulaC14H25NO2
Molecular Weight242.38 g/mol
Exact Mass242.21
IUPAC Name(3S,5R)-11,11,11-trideuterio-3-(dimethylamino)-4-hydroxy-5-methylundeca-7,9-dien-2-one
SMILES[2H]C([2H])([2H])C=CC=CC[C@@H](C)C(O)[C@@H](C(C)=O)N(C)C
InChIInChI=1S/C14H25NO2/c1-6-7-8-9-10-11(2)14(17)13(12(3)16)15(4)5/h6-9,11,13-14,17H,10H2,1-5H3/t11-,13-,14?/m1/s1/i1D3
InChIKeyFZZPIOMMMCETQE-JAQTXGRQSA-N
XLogP2.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3S,5R)-11,11,11-trideuterio-3-(dimethylamino)-4-hydroxy-5-methylundeca-7,9-dien-2-one with MolForge

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

Launch Full Analysis

Related Compounds

ethane;(3S,5R)-8,9,9,9-tetradeuterio-3-(dimethylamino)-4-hydroxy-5-methylnon-7-en-2-one
CID 158517713
(E,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid
CID 5289446
2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid
CID 3371803
(E,3S,7R,8R)-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione
CID 71315130
(2S)-1-methyl-2-[(2R)-8,8,8-trideuterio-1-hydroxy-2-methylocta-4,6-dienyl]-azacyclotridecan-3-one
CID 157309587
(E)-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one
CID 20675800
(E,5R,6R)-5-hydroxy-6-methyl-4-[methyl-[(3S)-5-methyl-3-(methylamino)-2-oxohexyl]amino]dec-8-en-3-one
CID 58922339
2-(dimethylamino)-3-methyl-5-oxopentanoic acid
CID 175114199
(4R,5R,7E,9E)-3-[tert-butyl(methyl)amino]-2,2,5-trimethyltrideca-7,9-dien-4-ol
CID 59857863
(E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyl-N-[1-(methylamino)-1-oxobutan-2-yl]oct-6-enamide
CID 121475524
(E,2S,3R,4R)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide
CID 126593758
(E,2R,6R,7R)-2-(butylamino)-10,11,11,11-tetradeuterio-5-(dimethylamino)-6-hydroxy-7-methylundec-9-ene-3,4-dione;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide
CID 71315123

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-11,11,11-trideuterio-3-(dimethylamino)-4-hydroxy-5-methylundeca-7,9-dien-2-one?
The IUPAC name of (3S,5R)-11,11,11-trideuterio-3-(dimethylamino)-4-hydroxy-5-methylundeca-7,9-dien-2-one (CID 90846585) is (3S,5R)-11,11,11-trideuterio-3-(dimethylamino)-4-hydroxy-5-methylundeca-7,9-dien-2-one.
What is the SMILES notation for (3S,5R)-11,11,11-trideuterio-3-(dimethylamino)-4-hydroxy-5-methylundeca-7,9-dien-2-one?
The canonical SMILES for (3S,5R)-11,11,11-trideuterio-3-(dimethylamino)-4-hydroxy-5-methylundeca-7,9-dien-2-one is [2H]C([2H])([2H])C=CC=CC[C@@H](C)C(O)[C@@H](C(C)=O)N(C)C.
What is the InChIKey of (3S,5R)-11,11,11-trideuterio-3-(dimethylamino)-4-hydroxy-5-methylundeca-7,9-dien-2-one?
The InChIKey is FZZPIOMMMCETQE-JAQTXGRQSA-N. The full InChI is InChI=1S/C14H25NO2/c1-6-7-8-9-10-11(2)14(17)13(12(3)16)15(4)5/h6-9,11,13-14,17H,10H2,1-5H3/t11-,13-,14?/m1/s1/i1D3.
What are the key properties of (3S,5R)-11,11,11-trideuterio-3-(dimethylamino)-4-hydroxy-5-methylundeca-7,9-dien-2-one?
(3S,5R)-11,11,11-trideuterio-3-(dimethylamino)-4-hydroxy-5-methylundeca-7,9-dien-2-one has a molecular weight of 242.38 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-11,11,11-trideuterio-3-(dimethylamino)-4-hydroxy-5-methylundeca-7,9-dien-2-one is sourced from PubChem (CID 90846585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).