Metabolite amrubicinol

Name
amrubicinol
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 485.489
Monoisotopic: 485.168581453
Chemical Formula
C25H27NO9
InChI Key
CLMJKIKMKYVHQH-VAQURDHQSA-N
InChI
InChI=1S/C25H27NO9/c1-10(27)25(26)8-13-17(15(9-25)34-16-7-6-14(28)24(33)35-16)23(32)19-18(22(13)31)20(29)11-4-2-3-5-12(11)21(19)30/h2-5,10,14-16,24,27-28,31-33H,6-9,26H2,1H3/t10?,14?,15-,16?,24?,25-/m0/s1
IUPAC Name
(7S,9S)-9-amino-7-[(5,6-dihydroxyoxan-2-yl)oxy]-6,11-dihydroxy-9-(1-hydroxyethyl)-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
SMILES
CC(O)[C@@]1(N)C[C@H](OC2CCC(O)C(O)O2)C2=C(O)C3=C(C(O)=C2C1)C(=O)C1=C(C=CC=C1)C3=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uy0-0002900000-8f3db070725b9cd484c4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uyi-0109400000-cae333a9ceaf91f5350e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0003900000-053ebaf56b487a368a82
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-df735e6ed4966d610950
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052r-0004900000-cc2b5d5ae9ae47361193
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ff3-0309400000-d87fc9034c24635c1eb4
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-204.28374
predicted
DeepCCS 1.0 (2019)
[M+H]+206.6793
predicted
DeepCCS 1.0 (2019)
[M+Na]+212.89388
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.22 mg/mLALOGPS
logP1.09ALOGPS
logP1.16Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)8.14Chemaxon
pKa (Strongest Basic)8.94Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area179.77 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity123.17 m3·mol-1Chemaxon
Polarizability49.95 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon