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Yohimban-16-carboxylicacid, 18-hydroxy-11,17-dimethoxy-, (3b,16b,17a,18b,20a)- (9CI)(CAS No. 83-60-3)

Yohimban-16-carboxylicacid, 18-hydroxy-11,17-dimethoxy-, (3b,16b,17a,18b,20a)- (9CI) C22H28N2O5 (cas 83-60-3) Molecular Structure

83-60-3 Structure

Identification and Related Records

【Name】
Yohimban-16-carboxylicacid, 18-hydroxy-11,17-dimethoxy-, (3b,16b,17a,18b,20a)- (9CI)
【Iupac name】
(1R,15S,17R,18R,19S,20S)-17-hydroxy-6,18-dimethoxy-1,3,11,12,14,15,16,
17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid
【CAS Registry number】
83-60-3
【Synonyms】
3b,20a-Yohimban-16b-carboxylic acid, 18b-hydroxy-11,17a-dimethoxy- (8CI)
Reserpic acid (6CI,7CI)
Benz[g]indolo[2,3-a]quinolizine, yohimban-16-carboxylic acid deriv.
NSC 81463
Reserpinolic acid
【Molecular Formula】
C22H28 N2 O5 (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1/C22H28N2O5/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-19,21,23,25H,5-7,9-10H2,1-2H3,(H,26,27)/t11-,15+,17-,18-,19+,21+/m1/s1
【Canonical SMILES】
COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)O)NC5=C4C=CC(=C5)OC)O
【Isomers smiles】
CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)O)NC5=C4C=CC
(=C5)OC)O

Chemical and Physical Properties

【Density】
1.38g/cm3
【Boiling Point】
638.5°C at 760 mmHg
【Refractive Index】
1.665
【Flash Point】
339.9°C
【Computed Properties】
Molecular Weight:400.46812 [g/mol]
Molecular Formula:C22H28N2O5
XLogP3:-0.7
H-Bond Donor:3
H-Bond Acceptor:6
Rotatable Bond Count:3
Exact Mass:400.199822
MonoIsotopic Mass:400.199822
Topological Polar Surface Area:95
Heavy Atom Count:29
Formal Charge:0
Complexity:632
Isotope Atom Count:0
Defined Atom Stereocenter Count:6
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:5
Feature 3D Donor Count:2
Feature 3D Anion Count:1
Feature 3D Cation Count:2
Feature 3D Ring Count:5
Effective Rotor Count:4.6
Conformer Sampling RMSD:0.8
CID Conformer Count:5

Supplier Location

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Boc Sciences
Country:United StatesUnited States
Business Type:Manufacturer
Telephone:1-631-5046093
Boc Sciences
Country:United StatesUnited States
Business Type:Manufacturer
Telephone:1-631-5046093

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