Metabolite Despentyl-rezafungin

Name
Despentyl-rezafungin
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 1156.276
Monoisotopic: 1155.524469407
Chemical Formula
C58H75N8O17
InChI Key
ZDRKPNOHHINPNG-BJPHYRAJSA-O
InChI
InChI=1S/C58H74N8O17/c1-29-27-65-47(48(29)73)55(80)63-56(83-24-23-66(4,5)6)43(72)26-41(59-51(76)37-13-11-34(12-14-37)32-7-9-33(10-8-32)35-15-19-38(69)20-16-35)52(77)60-44(30(2)67)57(81)64-28-40(71)25-42(64)53(78)62-46(54(79)61-45(31(3)68)58(65)82)50(75)49(74)36-17-21-39(70)22-18-36/h7-22,29-31,40-50,56,67-68,71-75H,23-28H2,1-6H3,(H6-,59,60,61,62,63,69,70,76,77,78,79,80)/p+1/t29-,30+,31+,40+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,56+/m0/s1
IUPAC Name
(2-{[(3S,4E,6S,7E,9S,11R,15S,16E,18S,20R,21R,22E,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,11,17,20,23,25-heptahydroxy-18-[(Z)-[hydroxy(4-{4'-hydroxy-[1,1'-biphenyl]-4-yl}phenyl)methylidene]amino]-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosa-4,7,16,22-tetraen-21-yl]oxy}ethyl)trimethylazanium
SMILES
[H][C@](C)(O)[C@]1([H])\N=C(O)/[C@]([H])(C[C@@]([H])(O)[C@@]([H])(OCC[N+](C)(C)C)\N=C(O)/[C@@]2([H])N(C[C@]([H])(C)[C@]2([H])O)C(=O)[C@@]([H])(\N=C(O)/[C@@]([H])(\N=C(O)/[C@]2([H])C[C@@]([H])(O)CN2C1=O)[C@]([H])(O)[C@@]([H])(O)C1=CC=C(O)C=C1)[C@@]([H])(C)O)\N=C(/O)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(O)C=C1
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Not Available
Predicted Properties
PropertyValueSource
logP-3Chemaxon
pKa (Strongest Acidic)2.86Chemaxon
pKa (Strongest Basic)2.1Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count22Chemaxon
Hydrogen Donor Count14Chemaxon
Polar Surface Area394.87 Å2Chemaxon
Rotatable Bond Count13Chemaxon
Refractivity310.63 m3·mol-1Chemaxon
Polarizability121.13 Å3Chemaxon
Number of Rings7Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon