chempirical

neo-Gambogic acid

C38H46O9CAS 93772-31-7646.78 g/mol

Open in Covalent MOL file
OOOOOOOHHOHO
AlcoholAlkeneCarboxylic acidEtherKetonePhenol

Properties

Molecular formula
C38H46O9
Molar mass
646.78 g/mol
Exact mass
646.3142 Da
logP
6.65Crippen estimate
Polar surface area
139.6 Ų
H-bond donors / acceptors
3 / 8
Rotatable bonds
8
Double bonds
EE/Z, in SMILES order

Hazards

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

Identifiers

CAS number
93772-31-7
SMILES
CC(=CCCC1(CC(C2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)C/C=C(\C)/C(=O)O)O)O)C)C
InChIKey
BLDWFKHVHHINGR-FYJGNVAPSA-N
InChI
InChI=1S/C38H46O9/c1-19(2)10-9-14-36(8)18-25(39)27-30(41)28-29(40)24-16-22-17-26-35(6,7)47-37(33(22)42,15-13-21(5)34(43)44)38(24,26)46-32(28)23(31(27)45-36)12-11-20(3)4/h10-11,13,16,22,25-26,39,41H,9,12,14-15,17-18H2,1-8H3,(H,43,44)/b21-13+

Weigh it out

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Work with neo-Gambogic 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

Gambogic acid2752-65-072 % similar

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

Elsewhere

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