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17-Desacetyl Rocuronium

CAT: 0024-sc-213622Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-213622Size:10 mg
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CAS Number
119302-86-2

Chemical Information

Org 9943

17-Desacetyl-rocuronium is a 3-hydroxy steroid. It has a role as an androgen.

CAS Number119302-86-2
PubChem CID182556
IUPAC Name(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol bromide
Molecular FormulaC30H51BrN2O3
Molecular Weight567.6
Topological Polar Surface Area52.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count36
Formal Charge0
Complexity792
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)[N+]4(CCCC4)CC=C)CC[C@@H]5[C@@]3(C[C@@H]([C@H](C5)O)N6CCOCC6)C.[Br-]
InChI
InChI=1S/C30H51N2O3.BrH/c1-4-13-32(14-5-6-15-32)26-19-24-22-8-7-21-18-27(33)25(31-11-16-35-17-12-31)20-30(21,3)23(22)9-10-29(24,2)28(26)34;/h4,21-28,33-34H,1,5-20H2,2-3H3;1H/q+1;/p-1/t21-,22+,23-,24-,25-,26-,27-,28-,29-,30-;/m0./s1
InChIKey
KJLODZNGZVUFDC-DSBFZBMTSA-M
Chemical Structure
2D Structure
2D structure of Org 9943
CAS: 119302-86-2
CID: 182556
Formula: C30H51BrN2O3
MW: 567.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight567.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass566.30831
Monoisotopic Mass566.30831
Topological Polar Surface Area52.9 Ų
Heavy Atom Count36
Formal Charge0
Complexity792
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
271524-0117-Desacetyl rocuronium
TRC-D288705-50MG17-Desacetyl Rocuronium Bromide
RM-R457017-01Rocuronium Bromide Impurity 17
1604183-Acetyl-17-deacetyl Rocuronium Bromide
TRC-R639520-25MG3-Acetoxy 4-Pyrrolidinyl 17-Hydroxy Rocuronium Bromide
OR10366561- ((2S,3S,5S,8R,9S,10S,13S,14S,16S,17R) -3-Acetoxy-17-hydroxy-10,13-dimethyl-2-morpholinohexadecahydro-1H-cyclopenta[a]phenanthren-16-yl) -1-allylpyrrolidin-1-ium bromide (Rocuronium Bromide Impurity)
ESS0307-0117-Desacetyl Norgestimate
CS-O-0353617-Desacetyl Norgestimate-d6
TRC-D288700-25MG(3Z)-17-Desacetyl Norgestimate
TRC-D288702-1MG17-Desacetyl Norgestimate-d6 (Major)

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