Metabolite RPR112698

Name
RPR112698
Description
Not Available
Structure
Synonyms
Not Available
External IDs
RPR 112698 / RPR-112698
UNII
FU44O0K8DA
CAS number
Not Available
Weight
Average: 821.9058
Monoisotopic: 821.362255473
Chemical Formula
C44H55NO14
InChI Key
KWXAADKMZIJIMH-JWMHMURQSA-N
InChI
InChI=1S/C44H55NO14/c1-23-27(56-38(51)32(48)31(25-16-12-10-13-17-25)45-39(52)59-40(3,4)5)21-44(53)36(57-37(50)26-18-14-11-15-19-26)34-42(8,35(49)33(54-9)30(23)41(44,6)7)28(47)20-29-43(34,22-55-29)58-24(2)46/h10-19,27-29,31-34,36,47-48,53H,20-22H2,1-9H3,(H,45,52)/t27-,28-,29+,31-,32+,33+,34?,36-,42+,43-,44+/m0/s1
IUPAC Name
(1S,2S,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9-dihydroxy-12-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate
SMILES
CO[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C3=CC=CC=C3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-008c-0140493860-b1555c02051258c58880
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-006w-7430911320-71c1f0821d97ae4e30f6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aba-7550549330-fe22d8f0445ea3502950
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-003r-0250111920-9c595e0b36de0c750225
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00b9-9411000120-9ae1af6e5eafe8c45def
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-3903008530-908eb80438b739c2b13b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-289.221577
predicted
DarkChem Lite v0.1.0
[M-H]-272.52213
predicted
DeepCCS 1.0 (2019)
[M+H]+289.167477
predicted
DarkChem Lite v0.1.0
[M+H]+274.24588
predicted
DeepCCS 1.0 (2019)
[M+Na]+287.598077
predicted
DarkChem Lite v0.1.0
[M+Na]+280.5748
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060870
ChemSpider
8593430
Predicted Properties
PropertyValueSource
Water Solubility0.00714 mg/mLALOGPS
logP3.14ALOGPS
logP3.56Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)11.96Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area213.45 Å2Chemaxon
Rotatable Bond Count14Chemaxon
Refractivity208.65 m3·mol-1Chemaxon
Polarizability84.03 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon