Semduramicin sodiumProduct ingredient for Semduramicin

Name
Semduramicin sodium
Drug Entry
Semduramicin
Accession Number
DBSALT001702
Structure
Synonyms
Semduramicin sodium
UNII
8B50X0IVEC
CAS Number
119068-77-8
Weight
Average: 895.069
Monoisotopic: 894.49528062
Chemical Formula
C45H75NaO16
InChI Key
JXRFTGPGWGUBQB-LHOUOPCDSA-M
InChI
InChI=1S/C45H76O16.Na/c1-22-18-23(2)43(9,50)58-36(22)30-19-31(55-34-13-12-29(52-10)27(6)54-34)40(56-30)42(8)15-14-32(57-42)41(7)16-17-44(61-41)20-28(46)24(3)37(59-44)25(4)38-39(53-11)35(49)26(5)45(51,60-38)21-33(47)48;/h22-32,34-40,46,49-51H,12-21H2,1-11H3,(H,47,48);/q;+1/p-1/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31-,32+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+;/m0./s1
IUPAC Name
sodium 2-[(2R,3S,4S,5R,6S)-2,4-dihydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-9-hydroxy-2-[(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3'-{[(2S,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy}-2-methyl-[2,2'-bioxolan]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-5-methoxy-3-methyloxan-2-yl]acetate
SMILES
[Na+].[H][C@@]1(C[C@H](O[C@@]2([H])CC[C@H](OC)[C@@H](C)O2)[C@@]([H])(O1)[C@]1(C)CC[C@@]([H])(O1)[C@]1(C)CC[C@]2(C[C@H](O)[C@@H](C)[C@]([H])(O2)[C@@H](C)[C@]2([H])O[C@](O)(CC([O-])=O)[C@@H](C)[C@H](O)[C@H]2OC)O1)[C@@]1([H])O[C@](C)(O)[C@H](C)C[C@@H]1C
ChemSpider
570969
ChEMBL
CHEMBL406100
Predicted Properties
PropertyValueSource
Water Solubility0.0275 mg/mLALOGPS
logP2.67ALOGPS
logP4.2Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)3.95Chemaxon
pKa (Strongest Basic)-2.9Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count16Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area213.35 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity227.82 m3·mol-1Chemaxon
Polarizability94.3 Å3Chemaxon
Number of Rings7Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon