Metabolite 6'-exomethylene lovastatin

Name

6'-exomethylene lovastatin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

48W5FXB9PY

CAS number

Not Available

Weight

Average: 402.531
Monoisotopic: 402.240624195

Chemical Formula

C₂₄H₃₄O₅

InChI Key

QKXMZPROUTYHTH-CQFFKVDRSA-N

InChI

InChI=1S/C24H34O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-15,18-21,23,25H,4-5,8-9,11-13H2,1-3H3/t14-,15-,18+,19+,20-,21-,23-/m0/s1

IUPAC Name

(1S,3R,8R,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3-methyl-7-methylidene-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate

SMILES

[H][C@]12[C@H](C[C@@H](C)C=C1C=CC(=C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC

Reactions

Lovastatin

6'-exomethylene lovastatin

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uki-0905100000-3b2f81d52a751062f3a7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0uk9-9514200000-0d46e861a31c54c283e2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0zmi-8429000000-0e99f16c1d8ce2f46172
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uk9-1917200000-d6ab3fcb8b06916f507d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-4953000000-0885236adf029d405e5f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pvi-4934200000-ac06c57e667d8989914f

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	211.47777	predicted	DeepCCS 1.0 (2019)
[M+H]+	213.54707	predicted	DeepCCS 1.0 (2019)
[M+Na]+	219.45961	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0105 mg/mL	ALOGPS
logP	3.95	ALOGPS
logP	3.55	Chemaxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	14.91	Chemaxon
pKa (Strongest Basic)	-2.8	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	72.83 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	112.96 m³·mol^-1	Chemaxon
Polarizability	45.43 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite 6'-exomethylene lovastatin

Structure for 6'-exomethylene lovastatin

Collision Cross Sections (CCS)