(4S,5S,6S)-3-(dimethylamino)-6-ethyl-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one

C26H43NO3 — CID 130357939

IUPAC(4S,5S,6S)-3-(dimethylamino)-6-ethyl-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
SMILESCC[C@@H]1C(=O)C(OC)=C(N(C)C)[C@@H](O)[C@H]1C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H43NO3/c1-9-21-22(24(28)23(27(6)7)26(30-8)25(21)29)17-16-20(5)15-11-14-19(4)13-10-12-18(2)3/h12,14,16,21-22,24,28H,9-11,13,15,17H2,1-8H3/b19-14+,20-16+/t21-,22-,24-/m0/s1
InChIKeyYSHJDFRDVUJNLD-WCBXTVKTSA-N
MW417.63 g/mol
LogP5.80
Rot. Bonds11

About (4S,5S,6S)-3-(dimethylamino)-6-ethyl-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one

(4S,5S,6S)-3-(dimethylamino)-6-ethyl-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (PubChem CID 130357939) has the molecular formula C26H43NO3 and a molecular weight of 417.63 g/mol. Its IUPAC name is (4S,5S,6S)-3-(dimethylamino)-6-ethyl-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5S,6S)-3-(dimethylamino)-6-ethyl-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
PubChem CID130357939
Molecular FormulaC26H43NO3
Molecular Weight417.63 g/mol
Exact Mass417.32
IUPAC Name(4S,5S,6S)-3-(dimethylamino)-6-ethyl-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
SMILESCC[C@@H]1C(=O)C(OC)=C(N(C)C)[C@@H](O)[C@H]1C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H43NO3/c1-9-21-22(24(28)23(27(6)7)26(30-8)25(21)29)17-16-20(5)15-11-14-19(4)13-10-12-18(2)3/h12,14,16,21-22,24,28H,9-11,13,15,17H2,1-8H3/b19-14+,20-16+/t21-,22-,24-/m0/s1
InChIKeyYSHJDFRDVUJNLD-WCBXTVKTSA-N
XLogP5.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.63
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,5S,6S)-3-(dimethylamino)-6-ethyl-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

4-hydroxy-2-methoxy-3,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 71114015
5-[(2E,6E,9Z,10Z)-9-ethylidene-3,7-dimethyltrideca-2,6,10-trienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one
CID 167298260
(4S,5S,6S)-3-(3-aminopropylamino)-4-hydroxy-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 130357896
5-(7-ethenyl-3,11-dimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-3,6-dimethylcyclohex-2-en-1-one
CID 123999652
4-hydroxy-5-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-2,3-dimethoxy-6-methylcyclohex-2-en-1-one
CID 66794142
(4S,5S,6S)-2-methoxy-6-methyl-3-[methyl(thiophen-2-ylmethyl)amino]-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,4-diol
CID 130357976
2-methoxy-6-methyl-3-phenylmethoxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-ene-1,4-diol
CID 123956700
[3-chloro-4-methoxy-5-methyl-2-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-3-en-1-yl] acetate
CID 118674734
(4S,5S,6S)-3-amino-2,4-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol
CID 170328442
(2R,3S)-2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-2,3-dihydronaphthalene-1,4-dione
CID 6604337
2,3-dimethoxy-5-(113C)methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
CID 10596392
(6R)-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 118674660

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-3-(dimethylamino)-6-ethyl-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The IUPAC name of (4S,5S,6S)-3-(dimethylamino)-6-ethyl-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (CID 130357939) is (4S,5S,6S)-3-(dimethylamino)-6-ethyl-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.
What is the SMILES notation for (4S,5S,6S)-3-(dimethylamino)-6-ethyl-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The canonical SMILES for (4S,5S,6S)-3-(dimethylamino)-6-ethyl-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is CC[C@@H]1C(=O)C(OC)=C(N(C)C)[C@@H](O)[C@H]1C/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (4S,5S,6S)-3-(dimethylamino)-6-ethyl-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The InChIKey is YSHJDFRDVUJNLD-WCBXTVKTSA-N. The full InChI is InChI=1S/C26H43NO3/c1-9-21-22(24(28)23(27(6)7)26(30-8)25(21)29)17-16-20(5)15-11-14-19(4)13-10-12-18(2)3/h12,14,16,21-22,24,28H,9-11,13,15,17H2,1-8H3/b19-14+,20-16+/t21-,22-,24-/m0/s1.
What are the key properties of (4S,5S,6S)-3-(dimethylamino)-6-ethyl-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
(4S,5S,6S)-3-(dimethylamino)-6-ethyl-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one has a molecular weight of 417.63 g/mol, XLogP of 5.80, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-3-(dimethylamino)-6-ethyl-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is sourced from PubChem (CID 130357939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).