GD019404

Name:

(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-{[7-hydroxy-1-(3-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-hexadecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy}oxan-2-yl)methyl acetate

Formula:

C46H78O18

Smiles:

CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@@H]3[C@@H]4CC[C@@H]5C[C@H](O)C[C@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)[C@@]5(C)[C@H]4CC[C@@]3(C)[C@H]2[C@H](C)[C@H](O)CCC(C)C)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O

Aglycone:

CC(C)CCC(O)C(C)C1C(O)CC2C3CCC4CC(O)CC(O)C4(C)C3CCC21C.COC(C)=O

Sugarmoiety:

CC1OC(O)C(O)C(O)C1O.OCC1(O)COC(OC2C(O)OC(O)C(O)C2O)C1O

Other Identifiers

• CHEMBL508474
• CNP0336416

AD00017

Formula: C3H6O2

Smiles:

COC(C)=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.67
AlogP:	0.18	Num_rotatable_bonds:	0
MolWt:	74.08	Num_heavy_atoms:	5
TPSA:	26.3	NumAromaticRings:	0

AD13516

Formula: C27H48O4

Smiles:

CC(C)CCC(O)C(C)C1C(O)CC2C3CCC4CC(O)CC(O)C4(C)C3CCC21C

HBA:	4	RingCount:	4
HBD:	4	FractionCSP3:	1.0
AlogP:	4.38	Num_rotatable_bonds:	5
MolWt:	436.68	Num_heavy_atoms:	31
TPSA:	80.92	NumAromaticRings:	0