Roburic acid

C30H48O2CAS 6812-81-3440.71 g/mol

Open in Covalent MOL file
OOH
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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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

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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 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