CC(=O)OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)NCC(C#N)O4)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Name: acetic acid (2R,3R,4R,5S,6S)-3,4,5-triacetoxy-6-[4-chloro-3-(2-cyano-3,4-dihydro-2H-benzo[1,4]oxazin-6-ylmethyl)-phenyl]-tetrahydro-pyran-2-ylmethyl ester
SMILES: CC(=O)OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)NCC(C#N)O4)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

Molecular Processing

Molecular formula
C30H31ClN2O10
Molecular weight
615.04
Exact mass
614.1667
XLogP
3.43
TPSA
159.48
H-bond donors
1
H-bond acceptors
12
Rotatable bonds
8
Heavy atoms
43
Rings
4
Aromatic rings
2
Saturated rings
1
Aliphatic rings
2
Stereo centers
6
Undefined stereo
1
Formal charge
0
Heteroatoms
13
Covalent units
1
Fraction Csp3
0.433
Molar refractivity
150.13

Supplementary Information

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