chempirical

Aphidicolin

C20H34O4CAS 38966-21-1338.49 g/mol

Open in Covalent MOL file
OHOHHOOH
Alcohol

Properties

Molecular formula
C20H34O4
Molar mass
338.49 g/mol
Exact mass
338.2457 Da
Melting point
227–233 °C
logP
2.09Crippen estimate
Polar surface area
80.9 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
2
Stereocentres
R, R, S, R, S, R, S, Rin SMILES atom order

Identifiers

CAS number
38966-21-1
SMILES
C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@]3(O)CO
InChIKey
NOFOAYPPHIUXJR-APNQCZIXSA-N
InChI
InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1

Weigh it out

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

Names and synonyms

7 names
  • 8,11a-Methano-11aH-cyclohepta[a]naphthalene-4,9-dimethanol, tetradecahydro-3,9-dihydroxy-4,11b-dimethyl-, (3R,4R,4aR,6aS,8R,9R,11aS,11bS)-
  • 9,15-Cyclo-C,18-dinor-14,15-secoandrostane-4,17-dimethanol, 3,17-dihydroxy-4-methyl-, (3α,4α,5α,17α)-
  • (3R,4R,4aR,6aS,8R,9R,11aS,11bS)-Tetradecahydro-3,9-dihydroxy-4,11b-dimethyl-8,11a-methano-11aH-cyclohepta[a]naphthalene-4,9-dimethanol
  • 8,11a-Methano-11aH-cyclohepta[a]naphthalene-4,9-dimethanol, tetradecahydro-3,9-dihydroxy-4,11b-dimethyl-, [3R-(3α,4α,4aα,6aβ,8β,9β,11aβ,11bβ)]-
  • ICI 69653
  • NSC 234714
  • (+)-Aphidicolin

Work with Aphidicolin

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

Soyasapogenol B595-15-335 % similar Betulin473-98-332 % similar Hederagenin465-99-632 % similar Isoborneol124-76-531 % similar D-Borneol464-43-731 % similar (-)-Borneol464-45-931 % similar Borneol507-70-031 % similar endo-Borneol6627-72-131 % similar

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

Same formula

1,3-Bis(tert-butylperoxyisopropyl)benzene2212-81-9 Kirenol52659-56-0 1,12-Dodecanediol dimethacrylate72829-09-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia