chempirical

3,29-Dibenzoyl rarounitriol

C44H58O5CAS 873001-54-8666.94 g/mol

Open in Covalent MOL file
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AlcoholAlkeneEster

Properties

Molecular formula
C44H58O5
Molar mass
666.94 g/mol
Exact mass
666.4284 Da
logP
9.99Crippen estimate
Polar surface area
72.8 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
5
Stereocentres
S, R, R, S, S, S, R, S, Rin SMILES atom 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
873001-54-8
SMILES
C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)[C@H](C[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C6=CC=CC=C6)C)O)C)(C)COC(=O)C7=CC=CC=C7
InChIKey
ZRKGVMOZKMBTHF-DUVCPVCPSA-N
InChI
InChI=1S/C44H58O5/c1-39(2)33-26-32(45)36-31(42(33,5)20-19-35(39)49-38(47)30-16-12-9-13-17-30)18-21-43(6)34-27-40(3,22-23-41(34,4)24-25-44(36,43)7)28-48-37(46)29-14-10-8-11-15-29/h8-17,32-35,45H,18-28H2,1-7H3/t32-,33-,34+,35+,40+,41+,42+,43-,44+/m0/s1

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Work with 3,29-Dibenzoyl rarounitriol

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

Pachymic acid29070-92-631 % similar 10-Deacetylbaccatin32981-86-530 % similar Zeylenol78804-17-830 % similar Neopentyl glycol dibenzoate4196-89-830 % similar

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

Elsewhere

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