chempirical

Rotundine

C21H25NO4CAS 2934-97-6355.43 g/mol

Open in Covalent MOL file
OOOON
EtherTertiary amine

Properties

Molecular formula
C21H25NO4
Molar mass
355.43 g/mol
Exact mass
355.1784 Da
Melting point
145 °C
logP
3.38Crippen estimate
Polar surface area
40.2 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
4

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P316, P321, P330, P405, P501

Identifiers

CAS number
2934-97-6
SMILES
COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3CN1CC2
InChIKey
AEQDJSLRWYMAQI-UHFFFAOYSA-N
InChI
InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

13 names · show all
  • (±)-Tetrahydropalmatine
  • 6H-Dibenzo[a,g]quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-
  • Berbine, 2,3,9,10-tetramethoxy-, (±)-
  • 6H-Dibenzo[a,g]quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, (±)-
  • DL-Berbine, 2,3,9,10-tetramethoxy-
  • 5,8,13,13a-Tetrahydro-2,3,9,10-tetramethoxy-6H-dibenzo[a,g]quinolizine
  • Dl-Tetrahydropalmatine
  • (±)-Corydalis B
  • (R,S)-Tetrahydropalmatine
  • Tetrahydropalmatine
  • THP
  • 2,3,9,10-Tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
  • 2,3,9,10-Tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline

Work with Rotundine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(-)-Tetrahydropalmatine483-14-7Defined stereoisomer D-Tetrahydropalmatine3520-14-7Defined stereoisomer Dl-Tetrahydropalmatine hydrochloride6024-85-7Salt (±)-Tetrahydropalmatine10097-84-4

Similar compounds

Canadine522-97-487 % similar Stepholidine16562-13-371 % similar Corydaline518-69-463 % similar Isocorydine hydrochloride13552-72-244 % similar (3R,11bR)-1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-one1026016-83-043 % similar (±)-Tetrabenazine58-46-843 % similar 2(1H)-Isoquinolinepropanoic acid, 1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-6,7-dimethoxy-, 2,2′-(1,5-pentanediyl) ester, ethanedioate (1:2)64228-78-042 % similar (1R,1'R)-2,2'-(3,11-Dioxo-4,10-dioxatridecamethylene)-bis-(1,2,3,4-tetrahydro-6,7-dimethoxy-1-veratrylisoquindline)-dioxalate96687-52-442 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-γ-phenyl-, (S)-190190-50-2 (+)-Glaucine475-81-0

Elsewhere

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