Rauvomitin

CAT: 0926-AAA46657-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-AAA46657-02Size:25 mg

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CAS Number

466-57-9

Smiles

CCOC (=O) C1=C (C2=CC=CC=C2C=C1) O

Molecular Formula

C30H34N2O5

Molecular Weight

502.60 g/mol

Controlled

Chemical Information

Ajmalan-17-ol, 19,20-didehydro-, 17-(3,4,5-trimethoxybenzoate), (17R,19E)-

rauvomitine has been reported in Rauvolfia mannii with data available.

CAS Number	466-57-9
PubChem CID	131879510
IUPAC Name	[(1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 3,4,5-trimethoxybenzoate
Molecular Formula	C30H34N2O5
Molecular Weight	502.6
XLogP	4.3
Topological Polar Surface Area	60.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	37
Formal Charge	0
Complexity	942

SMILES

C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]4[C@@H]2C[C@@]5([C@H]3N(C6=CC=CC=C65)C)[C@@H]4OC(=O)C7=CC(=C(C(=C7)OC)OC)OC

InChI

InChI=1S/C30H34N2O5/c1-6-16-15-32-21-13-18(16)25-22(32)14-30(19-9-7-8-10-20(19)31(2)27(21)30)28(25)37-29(33)17-11-23(34-3)26(36-5)24(12-17)35-4/h6-12,18,21-22,25,27-28H,13-15H2,1-5H3/b16-6-/t18-,21-,22-,25-,27-,28+,30+/m0/s1

InChIKey

JHWXXJLDNKFDNH-OGWDYSPGSA-N

Chemical Structure

2D Structure

CAS: 466-57-9

CID: 131879510

Formula: C30H34N2O5

MW: 502.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	502.6
XLogP3	4.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	502.24677219
Monoisotopic Mass	502.24677219
Topological Polar Surface Area	60.5 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	942
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
582898	Rauvomitin

Rauvomitin

Chemical Information

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