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Reserpine Impurity 11

CAT: 1596-AR-R10696-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-R10696-02Size:25 Units
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CAS Number
1446557-12-5
Molecular Formula
C33H40N2O10
Molecular Weight
624.68
API Name
Reserpine

Chemical Information

Reserpine Impurity 9
CAS Number1446557-12-5
PubChem CID176479293
IUPAC Namemethyl (1R,15S,17R,18R,19S,20S)-3-hydroxy-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-11,12,14,15,16,17,18,19,20,21-decahydro-1H-yohimban-19-carboxylate
Molecular FormulaC33H40N2O10
Molecular Weight624.7
XLogP4.1
Topological Polar Surface Area127
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count45
Formal Charge0
Complexity1030
SMILES
CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)N(C5=C4C=CC(=C5)OC)O)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
InChI
InChI=1S/C33H40N2O10/c1-39-19-7-8-20-21-9-10-34-16-18-13-27(45-32(36)17-11-25(40-2)30(42-4)26(12-17)41-3)31(43-5)28(33(37)44-6)22(18)15-24(34)29(21)35(38)23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,38H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
InChIKey
CEPLXJMLQJJBBA-MDEJGZGSSA-N
Chemical Structure
2D Structure
2D structure of Reserpine Impurity 9
CAS: 1446557-12-5
CID: 176479293
Formula: C33H40N2O10
MW: 624.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight624.7
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass624.26829548
Monoisotopic Mass624.26829548
Topological Polar Surface Area127 Ų
Heavy Atom Count45
Formal Charge0
Complexity1030
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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