chempirical

Roburic acid

C30H48O2CAS 6812-81-3440.71 g/mol

Open in Covalent MOL file
OHO
AlkeneCarboxylic acid

Properties

Molecular formula
C30H48O2
Molar mass
440.71 g/mol
Exact mass
440.3654 Da
logP
8.28Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
4
Stereocentres
S, R, R, R, S, R, R, S, Sin SMILES atom order

Identifiers

CAS number
6812-81-3
SMILES
C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O
InChIKey
RPPYCVULPFKBOG-CSHKLQQTSA-N
InChI
InChI=1S/C30H48O2/c1-19(2)22-12-16-30(8)24(28(22,6)15-13-25(31)32)10-9-23-26-21(4)20(3)11-14-27(26,5)17-18-29(23,30)7/h9,20-22,24,26H,1,10-18H2,2-8H3,(H,31,32)/t20-,21+,22+,24-,26+,27-,28+,29-,30-/m1/s1

Weigh it out

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

Names and synonyms

5 names
  • 1-Chrysenepropanoic acid, 1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydro-1,4a,4b,6a,9,10-hexamethyl-2-(1-methylethenyl)-, (1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)-
  • 1-Chrysenepropionic acid, 1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10aα,12,12aβ-hexadecahydro-2α-isopropenyl-1α,4aα,4bβ,6aα,9β,10α-hexamethyl-
  • 3,4-Secoursa-4(23),12-dien-3-oic acid
  • (1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-Hexadecahydro-1,4a,4b,6a,9,10-hexamethyl-2-(1-methylethenyl)-1-chrysenepropanoic acid
  • 1-Chrysenepropanoic acid, 1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydro-1,4a,4b,6a,9,10-hexamethyl-2-(1-methylethenyl)-, [1S-(1α,2β,4aβ,4bα,6aβ,9α,10β,10aβ,12aα)]-

Work with Roburic acid

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

Beta-boswellic acid631-69-659 % similar Amyrin638-95-958 % similar Acetyl-β-boswellic acid5968-70-756 % similar Ursonic acid6246-46-451 % similar Ursolic acid77-52-149 % similar 11-Keto-β-boswellic acid17019-92-047 % similar 3-O-Acetylursolic acid7372-30-746 % similar Corosolic acid4547-24-446 % similar

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

Same formula

Betulinicaldehyde13159-28-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook