(2S)-2-[(2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one

C21H37NO2 — CID 59084179

IUPAC(2S)-2-[(2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one
SMILES[2H]C([2H])=C/C=C/C[C@@H](C)C(O)[C@H]1C(=O)CCCCCCCCCCN1C
InChIInChI=1S/C21H37NO2/c1-4-5-12-15-18(2)21(24)20-19(23)16-13-10-8-6-7-9-11-14-17-22(20)3/h4-5,12,18,20-21,24H,1,6-11,13-17H2,2-3H3/b12-5+/t18-,20-,21?/m1/s1/i1D2
InChIKeyYHXVFWHABZZOJV-KXERAQRRSA-N
MW337.54 g/mol
LogP4.51
Rot. Bonds5

About (2S)-2-[(2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one

(2S)-2-[(2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one (PubChem CID 59084179) has the molecular formula C21H37NO2 and a molecular weight of 337.54 g/mol. Its IUPAC name is (2S)-2-[(2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one.

Molecular Properties

Compound Name(2S)-2-[(2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one
PubChem CID59084179
Molecular FormulaC21H37NO2
Molecular Weight337.54 g/mol
Exact Mass337.29
IUPAC Name(2S)-2-[(2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one
SMILES[2H]C([2H])=C/C=C/C[C@@H](C)C(O)[C@H]1C(=O)CCCCCCCCCCN1C
InChIInChI=1S/C21H37NO2/c1-4-5-12-15-18(2)21(24)20-19(23)16-13-10-8-6-7-9-11-14-17-22(20)3/h4-5,12,18,20-21,24H,1,6-11,13-17H2,2-3H3/b12-5+/t18-,20-,21?/m1/s1/i1D2
InChIKeyYHXVFWHABZZOJV-KXERAQRRSA-N
XLogP4.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.54
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

actinium;(E)-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one
CID 20675799
actinium;(E)-4-[tert-butyl(methyl)amino]-5,10-dihydroxy-2,2,6-trimethyldec-8-en-3-one
CID 20675840
actinium;(E)-10-bromo-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one
CID 20675841
(1-Hydroxy-3-oxoicosa-11,14-dien-2-yl)-trimethylazanium
CID 54362597
(4S,5R,6R,7E)-5-hydroxy-2,6,10-trimethyl-4-[methyl(propan-2-yl)amino]undeca-7,9-dien-3-one
CID 57682360
(4S,5R,6R,7Z)-5-hydroxy-2,6,10-trimethyl-4-[methyl(propan-2-yl)amino]undeca-7,9-dien-3-one
CID 57682361
(Z,4S,5R,6R)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]dec-7-en-3-one
CID 57682369
(4S,5R,6R,7E,9E)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]undeca-7,9-dien-3-one
CID 57682376
(4S,5R,6R,9Z)-5-hydroxy-2,6,9-trimethyl-4-[methyl(propan-2-yl)amino]dodeca-9,11-dien-3-one
CID 57682378
(Z,4S,5R,6R)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]non-7-en-3-one
CID 57682379
(4S,5R,6R)-5-hydroxy-2,6,9-trimethyl-4-[methyl(propan-2-yl)amino]dec-9-en-3-one
CID 57682389
(Z,4S,5R,6R)-5-hydroxy-2,6,9-trimethyl-4-[methyl(propan-2-yl)amino]undec-9-en-3-one
CID 57682390

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one?
The IUPAC name of (2S)-2-[(2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one (CID 59084179) is (2S)-2-[(2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one.
What is the SMILES notation for (2S)-2-[(2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one?
The canonical SMILES for (2S)-2-[(2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one is [2H]C([2H])=C/C=C/C[C@@H](C)C(O)[C@H]1C(=O)CCCCCCCCCCN1C.
What is the InChIKey of (2S)-2-[(2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one?
The InChIKey is YHXVFWHABZZOJV-KXERAQRRSA-N. The full InChI is InChI=1S/C21H37NO2/c1-4-5-12-15-18(2)21(24)20-19(23)16-13-10-8-6-7-9-11-14-17-22(20)3/h4-5,12,18,20-21,24H,1,6-11,13-17H2,2-3H3/b12-5+/t18-,20-,21?/m1/s1/i1D2.
What are the key properties of (2S)-2-[(2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one?
(2S)-2-[(2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one has a molecular weight of 337.54 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,4E)-7,7-dideuterio-1-hydroxy-2-methylhepta-4,6-dienyl]-1-methyl-azacyclotridecan-3-one is sourced from PubChem (CID 59084179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).