chempirical

Khasianine

C39H63NO11CAS 32449-98-2721.93 g/mol

Open in Covalent MOL file
OOOOHOOOHHOHOHOOHNH
AcetalAlcoholAlkeneEtherSecondary amine

Properties

Molecular formula
C39H63NO11
Molar mass
721.93 g/mol
Exact mass
721.4401 Da
logP
1.96Crippen estimate
Polar surface area
179.6 Ų
H-bond donors / acceptors
7 / 12
Rotatable bonds
5
Stereocentres
R, R, S, R, S, S, S, S, S, R, S, R, R, R, S, R, S, R, R, R, Sin 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
32449-98-2
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)C)C)C)NC1
InChIKey
KRQDMAXNTWLTDZ-HCTICQNOSA-N
InChI
InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26+,27-,28+,29+,30-,31-,32-,33-,34-,35+,36-,37+,38+,39-/m1/s1

Weigh it out

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

Work with Khasianine

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

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

Elsewhere

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