[(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate;hydrochloride

C23H38ClNO5 — CID 45028995

IUPAC[(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate;hydrochloride
SMILESCC(C)[C@@H](C(=O)O[C@@H]1/C=C/C(=O)O[C@@H](C)CCC/C=C/[C@@H]2C[C@H](O)C[C@H]21)N(C)C.Cl
InChIInChI=1S/C23H37NO5.ClH/c1-15(2)22(24(4)5)23(27)29-20-11-12-21(26)28-16(3)9-7-6-8-10-17-13-18(25)14-19(17)20;/h8,10-12,15-20,22,25H,6-7,9,13-14H2,1-5H3;1H/b10-8+,12-11+;/t16-,17+,18-,19+,20+,22-;/m0./s1
InChIKeyKGJLAKCYINPKMC-VJZMYGOLSA-N
MW444.01 g/mol
LogP3.52
Rot. Bonds4

About [(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate;hydrochloride

[(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate;hydrochloride (PubChem CID 45028995) has the molecular formula C23H38ClNO5 and a molecular weight of 444.01 g/mol. Its IUPAC name is [(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Name[(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate;hydrochloride
PubChem CID45028995
Molecular FormulaC23H38ClNO5
Molecular Weight444.01 g/mol
Exact Mass443.24
IUPAC Name[(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate;hydrochloride
SMILESCC(C)[C@@H](C(=O)O[C@@H]1/C=C/C(=O)O[C@@H](C)CCC/C=C/[C@@H]2C[C@H](O)C[C@H]21)N(C)C.Cl
InChIInChI=1S/C23H37NO5.ClH/c1-15(2)22(24(4)5)23(27)29-20-11-12-21(26)28-16(3)9-7-6-8-10-17-13-18(25)14-19(17)20;/h8,10-12,15-20,22,25H,6-7,9,13-14H2,1-5H3;1H/b10-8+,12-11+;/t16-,17+,18-,19+,20+,22-;/m0./s1
InChIKeyKGJLAKCYINPKMC-VJZMYGOLSA-N
XLogP3.52
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.01
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate;hydrochloride?
The IUPAC name of [(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate;hydrochloride (CID 45028995) is [(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate;hydrochloride.
What is the SMILES notation for [(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate;hydrochloride?
The canonical SMILES for [(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate;hydrochloride is CC(C)[C@@H](C(=O)O[C@@H]1/C=C/C(=O)O[C@@H](C)CCC/C=C/[C@@H]2C[C@H](O)C[C@H]21)N(C)C.Cl.
What is the InChIKey of [(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate;hydrochloride?
The InChIKey is KGJLAKCYINPKMC-VJZMYGOLSA-N. The full InChI is InChI=1S/C23H37NO5.ClH/c1-15(2)22(24(4)5)23(27)29-20-11-12-21(26)28-16(3)9-7-6-8-10-17-13-18(25)14-19(17)20;/h8,10-12,15-20,22,25H,6-7,9,13-14H2,1-5H3;1H/b10-8+,12-11+;/t16-,17+,18-,19+,20+,22-;/m0./s1.
What are the key properties of [(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate;hydrochloride?
[(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate;hydrochloride has a molecular weight of 444.01 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] (2S)-2-(dimethylamino)-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 45028995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).