RAUWOLFIA SERPENTINA ROOT

Synopsis, Chemistry

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Also known as: 98243-58-4, Verticillatine (rauwolfia), Dtxsid70913355, 18-norsarpaganium, 17,19-epoxy-19,20-dihydro-10,17-dihydroxy-4,21-dimethyl-, (20beta)-

Molecular Formula

C₂₀H₂₅N₂O₃+

Molecular Weight

341.4 g/mol

InChI Key

FJKICKPAGXMAIN-UHFFFAOYSA-O

1 2D Structure

RAUWOLFIA SERPENTINA ROOT

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,21-dimethyl-18-oxa-11-aza-1-azoniahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5(10),6,8-tetraene-7,17-diol

2.1.2 InChI

InChI=1S/C20H24N2O3/c1-9-14-8-25-20(24)18-12(14)6-17-19-13(7-16(18)22(9,17)2)11-5-10(23)3-4-15(11)21-19/h3-5,9,12,14,16-18,20-21,24H,6-8H2,1-2H3/p+1

2.1.3 InChI Key

FJKICKPAGXMAIN-UHFFFAOYSA-O

2.1.4 Canonical SMILES

CC1C2COC(C3C2CC4[N+]1(C3CC5=C4NC6=C5C=C(C=C6)O)C)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 98243-58-4

2. Verticillatine (rauwolfia)

3. Dtxsid70913355

4. 18-norsarpaganium, 17,19-epoxy-19,20-dihydro-10,17-dihydroxy-4,21-dimethyl-, (20beta)-

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₅N₂O₃+
Molecular Weight	341.4 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	341.18651766 g/mol
Monoisotopic Mass	341.18651766 g/mol
Topological Polar Surface Area	65.5 Å²
Heavy Atom Count	25
Formal Charge	1
Complexity	587
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1