chempirical

Spinasterol

C29H48OCAS 481-18-5412.70 g/mol

Open in Covalent MOL file
OH
AlcoholAlkene

Properties

Molecular formula
C29H48O
Molar mass
412.70 g/mol
Exact mass
412.3705 Da
Melting point
168–169 °C
logP
7.80Crippen estimate
Polar surface area
20.2 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
5
Stereocentres
S, R, R, R, S, S, S, R, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
481-18-5
SMILES
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey
JZVFJDZBLUFKCA-FXIAWGAOSA-N
InChI
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1

Weigh it out

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

Names and synonyms

10 names
  • Stigmasta-7,22-dien-3-ol, (3β,5α,22E)-
  • 5α-Stigmasta-7,22-dien-3β-ol, (E)-
  • 5α-Stigmasta-7,22-dien-3β-ol
  • (3β,5α,22E)-Stigmasta-7,22-dien-3-ol
  • Bessisterol
  • Hitodesterol
  • α-Spinasterin
  • α-Spinasterol
  • δ7,22-Stigmastan-3β-ol
  • Stigmasta-7,22-dien-3β-ol

Work with Spinasterol

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

Ergosterol57-87-450 % similar (+)-Vitamin D250-14-640 % similar Stigmasterol 3-O-β-D-glucopyranoside19716-26-839 % similar Doxercalciferol54573-75-038 % similar 3α-Hydroxy-5α-pregnan-20-one516-54-137 % similar Isopregnanolone516-55-237 % similar Paricalcitol131918-61-136 % similar Beta-sitosterol83-46-534 % similar

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

Same formula

Stigmasterol83-48-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia