GD138342

Name:

4-({3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{[22-(hex-2-enoyloxy)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

Formula:

C65H104O30

Smiles:

CCCC=CC(=O)OC1CC(C)(C)CC2C13C(O)CC1(C)C4(C)CCC5C(C)(C)C(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(C)C(O)C(O)C7OC7OCC(O)(CO)C7O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC21OC3O

Aglycone:

CCCC=CC(=O)OC1CC(C)(C)CC2C13C(O)CC1(C)C4(C)CCC5C(C)(C)C(O)CCC5(C)C4CCC21OC3O

Sugarmoiety:

CC1OC(OC2C(OC3C(O)C(C(=O)O)OC(O)C3OC3OC(CO)C(O)C(O)C3O)OC(CO)C(O)C2O)C(OC2OCC(O)(CO)C2O)C(O)C1O

Other Identifiers

• CNP0348568

AD47780

Formula: C36H58O6

Smiles:

CCCC=CC(=O)OC1CC(C)(C)CC2C13C(O)CC1(C)C4(C)CCC5C(C)(C)C(O)CCC5(C)C4CCC21OC3O

HBA:	6	RingCount:	6
HBD:	3	FractionCSP3:	0.92
AlogP:	6.55	Num_rotatable_bonds:	4
MolWt:	586.85	Num_heavy_atoms:	42
TPSA:	96.22	NumAromaticRings:	0