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Diethanolamine Fusidate

CAT: 0572-TRC-D441880-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D441880-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
16391-75-6
Synonyms
(3,4α,8α,9β,11α,13α,14β,16β,17Z)-16-(Acetyloxy)-3,11-dihydroxy-29-nordammara-17(20),24-dien-21-oic Acid compd. with 2,2'-Iminobis[ethanol];
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]4\C(=C(/CCC=C(C)C)\C(=O)O)\[C@H](C[C@]34C)OC(=O)C.OCCNCCO
Molecular Formula
C31 H48 O6 . C4 H11 N O2
Molecular Weight
621.84
InChI
InChI=1S/C31H48O6.C4H11NO2/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32;6-3-1-5-2-4-7/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36);5-7H,1-4H2/b26-20-;/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-;/m0./s1
Additionnal Information
IUPAC name: (2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid;2-(2-hydroxyethylamino)ethanol
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

29-Nordammara-17(20),24-dien-21-oic acid, 16-(acetyloxy)-3,11-dihydroxy-, (3alpha,4alpha,8alpha,9beta,11alpha,13alpha,14beta,16beta,17Z)-, compd. with 2,2'-iminobis(ethanol) (1:1)
CAS Number16391-75-6
PubChem CID46174083
IUPAC Name(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid;2-(2-hydroxyethylamino)ethanol
Molecular FormulaC35H59NO8
Molecular Weight621.8
Topological Polar Surface Area157
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count44
Formal Charge0
Complexity1020
SMILES
C[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)[C@@H](C[C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\C(=O)O)OC(=O)C)C)O)C.C(CO)NCCO
InChI
InChI=1S/C31H48O6.C4H11NO2/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32;6-3-1-5-2-4-7/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36);5-7H,1-4H2/b26-20-;/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-;/m0./s1
InChIKey
OQZZCXRLEFBPLZ-JCJNLNMISA-N
Chemical Structure
2D Structure
2D structure of 29-Nordammara-17(20),24-dien-21-oic acid, 16-(acetyloxy)-3,11-dihydroxy-, (3alpha,4alpha,8alpha,9beta,11alpha,13alpha,14beta,16beta,17Z)-, compd. with 2,2'-iminobis(ethanol) (1:1)
CAS: 16391-75-6
CID: 46174083
Formula: C35H59NO8
MW: 621.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight621.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass621.42406784
Monoisotopic Mass621.42406784
Topological Polar Surface Area157 Ų
Heavy Atom Count44
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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