Metabolite 3''-Hydroxylovastatin

Name

3''-Hydroxylovastatin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

SS6V28N3N8

CAS number

Not Available

Weight

Average: 406.519
Monoisotopic: 406.235538815

Chemical Formula

C₂₃H₃₄O₆

InChI Key

ICHHXFCJBZGEMY-IIAHBEPISA-N

InChI

InChI=1S/C23H34O6/c1-13-8-16-5-4-14(2)19(7-6-18-11-17(25)12-22(27)28-18)23(16)20(9-13)29-21(26)10-15(3)24/h4-5,8,13-15,17-20,23-25H,6-7,9-12H2,1-3H3/t13-,14-,15?,17+,18+,19-,20-,23-/m0/s1

IUPAC Name

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

SMILES

CC(O)CC(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12

Reactions

Lovastatin

3''-Hydroxylovastatin

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0zmi-0019200000-6ac2cf5659c61aeac0ce
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0zmi-0109100000-eb0a02fc99305069c9ce
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0bt9-6109400000-e6642be47526f861a02a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052r-9004000000-1d16c5752797a5e4ec08
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052b-3597100000-9a2b510bc55bfd36ebbf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ldu-8429200000-dfa968d406b7f0601747

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	195.51524	predicted	DeepCCS 1.0 (2019)
[M+H]+	197.58835	predicted	DeepCCS 1.0 (2019)
[M+Na]+	203.32875	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 8041744

Predicted Properties

Property	Value	Source
Water Solubility	0.0851 mg/mL	ALOGPS
logP	2.4	ALOGPS
logP	2.05	Chemaxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	14.79	Chemaxon
pKa (Strongest Basic)	-2.6	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	93.06 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	110.2 m³·mol^-1	Chemaxon
Polarizability	44.62 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 3''-Hydroxylovastatin

Structure for 3''-Hydroxylovastatin

Collision Cross Sections (CCS)