GD139975

Name:

10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-5-yl benzoate

Formula:

C49H74O16

Smiles:

CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CC(OC(=O)c3ccccc3)C2(CO)CC1O

Aglycone:

CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(OC(=O)c3ccccc3)C2(CO)CC1O

Sugarmoiety:

OCC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0182498

AD45727

Formula: C37H54O6

Smiles:

CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(OC(=O)c3ccccc3)C2(CO)CC1O

HBA:	6	RingCount:	6
HBD:	4	FractionCSP3:	0.76
AlogP:	5.92	Num_rotatable_bonds:	4
MolWt:	594.83	Num_heavy_atoms:	43
TPSA:	107.22	NumAromaticRings:	1