GD020571

Name:

(6-{[1-(1,2-dihydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-3-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)methyl acetate

Formula:

C49H82O17

Smiles:

CC(=O)OC[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C)[C@H](CC[C@]4(C)[C@H]3CC[C@@H]3[C@H]([C@](O)(CO)CCC=C(C)C)CC[C@]34C)C2(C)C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O

Aglycone:

CC(C)=CCCC(O)(CO)C1CCC2(C)C1CCC1C3(C)CCC(O)C(C)(C)C3CCC12C.COC(C)=O

Sugarmoiety:

CC1OC(OC2C(O)OC(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CHEMBL2071436
• CNP0127486

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

AD11862

Formula: C30H52O3

Smiles:

CC(C)=CCCC(O)(CO)C1CCC2(C)C1CCC1C3(C)CCC(O)C(C)(C)C3CCC12C

HBA:	3	RingCount:	4
HBD:	3	FractionCSP3:	0.93
AlogP:	6.5	Num_rotatable_bonds:	5
MolWt:	460.74	Num_heavy_atoms:	33
TPSA:	60.69	NumAromaticRings:	0