chempirical

Phorbol

C20H28O6CAS 17673-25-5364.44 g/mol

Open in Covalent MOL file
HOOHOHHOHOO
AlcoholAlkeneKetone

Properties

Molecular formula
C20H28O6
Molar mass
364.44 g/mol
Exact mass
364.1886 Da
Melting point
250–251 °C (decomposes)
logP
-0.07Crippen estimate
Polar surface area
118.2 Ų
H-bond donors / acceptors
5 / 6
Rotatable bonds
1
Stereocentres
S, S, R, R, S, R, S, Rin SMILES atom order

Identifiers

CAS number
17673-25-5
SMILES
CC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](O)[C@]4(O)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
InChIKey
QGVLYPPODPLXMB-UBTYZVCOSA-N
InChI
InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1

Weigh it out

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

Names and synonyms

7 names
  • 5H-Cyclopropa[3,4]benz[1,2-e]azulen-5-one, 1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-
  • 5H-Cyclopropa[3,4]benz[1,2-e]azulen-5-one, 1,1aα,1bβ,4,4a,7aα,7b,8,9,9a-decahydro-4aβ,7bα,9β,9aα-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8α-tetramethyl-, (+)-
  • 5H-Cyclopropa[3,4]benz[1,2-e]azulen-5-one, 1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-, [1aR-(1aα,1bβ,4aβ,7aα,7bα,8α,9β,9aα)]-
  • (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1,1a,1b,4,4a,7a,7b,8,9,9a-Decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5H-cyclopropa[3,4]benz[1,2-e]azulen-5-one
  • 4β-Phorbol
  • NSC 154778
  • (+)-Phorbol

Work with Phorbol

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

Phorbol 12,13-dibutyrate37558-16-059 % similar 12-O-Tetradecanoylphorbol-13-acetate16561-29-855 % similar

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

Same formula

Oridonin28957-04-2

Elsewhere

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