Metabolite OP-1118

Name

OP-1118

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

J4D0XQ65KI

CAS number

Not Available

Weight

Average: 987.949
Monoisotopic: 986.383356164

Chemical Formula

C₄₈H₆₈Cl₂O₁₇

InChI Key

MWZWKUKATWMWGS-KJJILEKPSA-N

InChI

InChI=1S/C48H68Cl2O17/c1-11-27-20-23(4)30(52)16-14-13-15-28(21-62-47-42(61-10)39(57)41(26(7)63-47)65-45(60)32-29(12-2)33(49)36(54)34(50)35(32)53)44(59)64-31(25(6)51)18-17-22(3)19-24(5)40(27)66-46-38(56)37(55)43(58)48(8,9)67-46/h13-15,17,19-20,25-27,30-31,37-43,46-47,51-58H,11-12,16,18,21H2,1-10H3/b14-13+,22-17+,23-20+,24-19+,28-15+/t25-,26-,27+,30+,31+,37-,38+,39+,40+,41-,42+,43+,46-,47-/m1/s1

IUPAC Name

(2R,3S,4S,5S,6R)-6-{[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-12-{[(2R,3S,4S,5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxy}-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy}-4-hydroxy-5-methoxy-2-methyloxan-3-yl 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate

SMILES

CC[C@H]1\C=C(C)\[C@@H](O)C\C=C\C=C(CO[C@@H]2O[C@H](C)[C@@H](OC(=O)C3=C(O)C(Cl)=C(O)C(Cl)=C3CC)[C@H](O)[C@@H]2OC)\C(=O)O[C@@H](C\C=C(/C)\C=C(C)\[C@@H]1O[C@@H]1OC(C)(C)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)O

Reactions

Fidaxomicin

OP-1118

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0003030912-4625275998832f7bcf29
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01p2-0190010038-5b64ce740559f3d8b45e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fr5-1005910411-a75a46186d4644f22e46
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001a-0679410534-d41073fc2226fad16c42
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kr-4352030309-0aa5e9f97dc2d48071d8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001r-7024921114-d35829fab76504bbded8

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	321.6335558	predicted	DarkChem Lite v0.1.0
[M-H]-	316.29776	predicted	DeepCCS 1.0 (2019)
[M+H]+	313.9357558	predicted	DarkChem Lite v0.1.0
[M+H]+	318.0215	predicted	DeepCCS 1.0 (2019)
[M+Na]+	315.0262558	predicted	DarkChem Lite v0.1.0
[M+Na]+	324.26825	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060859
ChemSpider: 26381729
ChEMBL: CHEMBL1631108
ZINC: ZINC000261494615

Predicted Properties

Property	Value	Source
Water Solubility	0.0194 mg/mL	ALOGPS
logP	5.04	ALOGPS
logP	6.87	Chemaxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	5.87	Chemaxon
pKa (Strongest Basic)	-1.4	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	15	Chemaxon
Hydrogen Donor Count	8	Chemaxon
Polar Surface Area	260.59 Å²	Chemaxon
Rotatable Bond Count	12	Chemaxon
Refractivity	251.31 m³·mol^-1	Chemaxon
Polarizability	101.16 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite OP-1118

Structure for OP-1118

Collision Cross Sections (CCS)