GD136744

Name:

1-[11-(acetyloxy)-7-[(5-{[3-(acetyloxy)-4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl)oxy]-1,3a,3b-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]ethyl benzoate

Formula:

C58H88O26

Smiles:

COC1CC(OC2CCC3(C)C(CCC4(O)C3CC(OC(C)=O)C3(C)C(O)(C(C)OC(=O)c5ccccc5)CCC43O)C2)OC(C)C1OC1OC(C)C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(OC)C1OC(C)=O

Aglycone:

CC(=O)OC1CC2C3(C)CCC(O)CC3CCC2(O)C2(O)CCC(O)(C(C)OC(=O)c3ccccc3)C12C

Sugarmoiety:

COC1CC(O)OC(C)C1OC1OC(C)C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(OC)C1OC(C)=O

Other Identifiers

• CNP0169512

AD52729

Formula: C30H42O8

Smiles:

CC(=O)OC1CC2C3(C)CCC(O)CC3CCC2(O)C2(O)CCC(O)(C(C)OC(=O)c3ccccc3)C12C

HBA:	8	RingCount:	5
HBD:	4	FractionCSP3:	0.73
AlogP:	3.14	Num_rotatable_bonds:	4
MolWt:	530.66	Num_heavy_atoms:	38
TPSA:	133.52	NumAromaticRings:	1