Cyclovirobuxine

C26H46N2OCAS 860-79-7402.67 g/mol

Open in Covalent MOL file
NHHONH
AlcoholSecondary amine

Properties

Molecular formula
C26H46N2O
Molar mass
402.67 g/mol
Exact mass
402.3610 Da
Melting point
220–221 °C (decomposes)
logP
4.59Crippen estimate
Polar surface area
44.3 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
3
Stereocentres
S, S, R, S, S, R, S, R, S, Rin SMILES atom order

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from 40 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
860-79-7
SMILES
CN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](NC)CC[C@@]45C[C@@]35CC[C@]12C
InChIKey
GMNAPBAUIVITMI-ABNIRSKTSA-N
InChI
InChI=1S/C26H46N2O/c1-16(27-6)21-17(29)14-24(5)19-9-8-18-22(2,3)20(28-7)10-11-25(18)15-26(19,25)13-12-23(21,24)4/h16-21,27-29H,8-15H2,1-7H3/t16-,17+,18-,19-,20-,21-,23+,24-,25+,26-/m0/s1
Characterization data

Calculated from the structure, in the form journals print them.

[M + H]+
[M + H]+ Calcd for C26H47N2O 403.3683
[M + Na]+
[M + Na]+ Calcd for C26H46N2NaO 425.3502
[M − H]−
[M − H]− Calcd for C26H45N2O 401.3537
Elemental analysis
Anal. Calcd for C26H46N2O: C, 77.55; H, 11.52; N, 6.96.

Weigh it out

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

Names and synonyms

11 names
  • 9,19-Cyclopregnan-16-ol, 4,4,14-trimethyl-3,20-bis(methylamino)-, (3β,5α,16α,20S)-
  • 9,19-Cyclo-5α,9β-pregnan-16α-ol, 4,4,14-trimethyl-3β,20α-bis(methylamino)-
  • 1H,19H-Cyclopropa[9,10]cyclopenta[a]phenanthrene, 9,19-cyclopregnan-16-ol deriv.
  • (3β,5α,16α,20S)-4,4,14-Trimethyl-3,20-bis(methylamino)-9,19-cyclopregnan-16-ol
  • Cyclovirobuxine D
  • Bebuxine
  • Cyclovirobuxin D
  • NSC 91722
  • Cyclovirobuxinum D
  • (3α,5α,16α,20S)-4,4,14-Trimethyl-3,20-bis(methylamino)-9,19-cyclopregnan-16-ol
  • CVB-D

Work with Cyclovirobuxine

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

Similar compounds

Cycloastragenol78574-94-433 % similar Cyclogalegenin84605-18-533 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook