(E,5R,6R)-5-hydroxy-6-methyl-4-[methyl-[(3S)-5-methyl-3-(methylamino)-2-oxohexyl]amino]dec-8-en-3-one

C20H38N2O3 — CID 58922339

IUPAC(E,5R,6R)-5-hydroxy-6-methyl-4-[methyl-[(3S)-5-methyl-3-(methylamino)-2-oxohexyl]amino]dec-8-en-3-one
SMILESC/C=C/C[C@@H](C)[C@@H](O)C(C(=O)CC)N(C)CC(=O)[C@H](CC(C)C)NC
InChIInChI=1S/C20H38N2O3/c1-8-10-11-15(5)20(25)19(17(23)9-2)22(7)13-18(24)16(21-6)12-14(3)4/h8,10,14-16,19-21,25H,9,11-13H2,1-7H3/b10-8+/t15-,16+,19?,20-/m1/s1
InChIKeyRJPLJIHXHGJYIB-QXOHUATLSA-N
MW354.54 g/mol
LogP2.43
Rot. Bonds13

About (E,5R,6R)-5-hydroxy-6-methyl-4-[methyl-[(3S)-5-methyl-3-(methylamino)-2-oxohexyl]amino]dec-8-en-3-one

(E,5R,6R)-5-hydroxy-6-methyl-4-[methyl-[(3S)-5-methyl-3-(methylamino)-2-oxohexyl]amino]dec-8-en-3-one (PubChem CID 58922339) has the molecular formula C20H38N2O3 and a molecular weight of 354.54 g/mol. Its IUPAC name is (E,5R,6R)-5-hydroxy-6-methyl-4-[methyl-[(3S)-5-methyl-3-(methylamino)-2-oxohexyl]amino]dec-8-en-3-one.

Molecular Properties

Compound Name(E,5R,6R)-5-hydroxy-6-methyl-4-[methyl-[(3S)-5-methyl-3-(methylamino)-2-oxohexyl]amino]dec-8-en-3-one
PubChem CID58922339
Molecular FormulaC20H38N2O3
Molecular Weight354.54 g/mol
Exact Mass354.29
IUPAC Name(E,5R,6R)-5-hydroxy-6-methyl-4-[methyl-[(3S)-5-methyl-3-(methylamino)-2-oxohexyl]amino]dec-8-en-3-one
SMILESC/C=C/C[C@@H](C)[C@@H](O)C(C(=O)CC)N(C)CC(=O)[C@H](CC(C)C)NC
InChIInChI=1S/C20H38N2O3/c1-8-10-11-15(5)20(25)19(17(23)9-2)22(7)13-18(24)16(21-6)12-14(3)4/h8,10,14-16,19-21,25H,9,11-13H2,1-7H3/b10-8+/t15-,16+,19?,20-/m1/s1
InChIKeyRJPLJIHXHGJYIB-QXOHUATLSA-N
XLogP2.43
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,5R,6R)-5-hydroxy-6-methyl-4-[methyl-[(3S)-5-methyl-3-(methylamino)-2-oxohexyl]amino]dec-8-en-3-one?
The IUPAC name of (E,5R,6R)-5-hydroxy-6-methyl-4-[methyl-[(3S)-5-methyl-3-(methylamino)-2-oxohexyl]amino]dec-8-en-3-one (CID 58922339) is (E,5R,6R)-5-hydroxy-6-methyl-4-[methyl-[(3S)-5-methyl-3-(methylamino)-2-oxohexyl]amino]dec-8-en-3-one.
What is the SMILES notation for (E,5R,6R)-5-hydroxy-6-methyl-4-[methyl-[(3S)-5-methyl-3-(methylamino)-2-oxohexyl]amino]dec-8-en-3-one?
The canonical SMILES for (E,5R,6R)-5-hydroxy-6-methyl-4-[methyl-[(3S)-5-methyl-3-(methylamino)-2-oxohexyl]amino]dec-8-en-3-one is C/C=C/C[C@@H](C)[C@@H](O)C(C(=O)CC)N(C)CC(=O)[C@H](CC(C)C)NC.
What is the InChIKey of (E,5R,6R)-5-hydroxy-6-methyl-4-[methyl-[(3S)-5-methyl-3-(methylamino)-2-oxohexyl]amino]dec-8-en-3-one?
The InChIKey is RJPLJIHXHGJYIB-QXOHUATLSA-N. The full InChI is InChI=1S/C20H38N2O3/c1-8-10-11-15(5)20(25)19(17(23)9-2)22(7)13-18(24)16(21-6)12-14(3)4/h8,10,14-16,19-21,25H,9,11-13H2,1-7H3/b10-8+/t15-,16+,19?,20-/m1/s1.
What are the key properties of (E,5R,6R)-5-hydroxy-6-methyl-4-[methyl-[(3S)-5-methyl-3-(methylamino)-2-oxohexyl]amino]dec-8-en-3-one?
(E,5R,6R)-5-hydroxy-6-methyl-4-[methyl-[(3S)-5-methyl-3-(methylamino)-2-oxohexyl]amino]dec-8-en-3-one has a molecular weight of 354.54 g/mol, XLogP of 2.43, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R,6R)-5-hydroxy-6-methyl-4-[methyl-[(3S)-5-methyl-3-(methylamino)-2-oxohexyl]amino]dec-8-en-3-one is sourced from PubChem (CID 58922339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).