chempirical

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

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

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

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