CC1CC2CCC3C(=C)CC(O3)CCC45CC6C(O4)C7C(O6)C(O5)C8C(O7)CCC(O8)CC(=O)CC9C(CC(C1=C)O2)OC(C9OC)CC(CO)O
Name: (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,32S,33S,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
SMILES: CC1CC2CCC3C(=C)CC(O3)CCC45CC6C(O4)C7C(O6)C(O5)C8C(O7)CCC(O8)CC(=O)CC9C(CC(C1=C)O2)OC(C9OC)CC(CO)O

Molecular Processing

Molecular formula
C40H58O12
Molecular weight
730.89
Exact mass
730.3928
XLogP
3.47
TPSA
140.6
H-bond donors
2
H-bond acceptors
12
Rotatable bonds
4
Heavy atoms
52
Rings
10
Aromatic rings
0
Saturated rings
10
Aliphatic rings
10
Stereo centers
19
Undefined stereo
19
Formal charge
0
Heteroatoms
12
Covalent units
1
Fraction Csp3
0.875
Molar refractivity
184.29

Supplementary Information

InChIKey: SOGFSQSGBFDQFA-OFNDNPAQSA-N
Synonyme
CHEMBL185856SCHEMBL29566400SOGFSQSGBFDQFA-OFNDNPAQSA-N
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