chempirical

Bolandiol

C18H28O2CAS 19793-20-5276.42 g/mol

Open in Covalent MOL file
OHHO
AlcoholAlkene

Properties

Molecular formula
C18H28O2
Molar mass
276.42 g/mol
Exact mass
276.2089 Da
Melting point
169–172 °C
logP
3.28Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
0
Stereocentres
S, S, R, S, R, S, Sin SMILES atom order

Identifiers

CAS number
19793-20-5
SMILES
C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@H]43)[C@@H]1CC[C@@H]2O
InChIKey
CMXKUJNZWYTFJN-XFUVECHXSA-N
InChI
InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,12-17,19-20H,2-9H2,1H3/t12-,13-,14+,15+,16-,17-,18-/m0/s1

Weigh it out

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

Names and synonyms

8 names
  • Estr-4-ene-3,17-diol, (3β,17β)-
  • Estr-4-ene-3β,17β-diol
  • (3β,17β)-Estr-4-ene-3,17-diol
  • δ4-Estrene-3β,17β-diol
  • 19-Nor-4-androstene-3β,17β-diol
  • Norandrodiol select 300
  • 19-Norandrostenediol
  • 19-Nor-4-androstenediol

Work with Bolandiol

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

Nandrolone434-22-063 % similar 4-Androstenediol1156-92-957 % similar Ment3764-87-246 % similar Epitestosterone481-30-144 % similar Testosterone58-22-044 % similar 5α-Androst-1-ene-3β,17β-diol5323-27-343 % similar Boldenone846-48-042 % similar Androstenediol521-17-542 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook