GD020889

Name:

(6-{[2-({20-formyl-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl}oxy)-4-hydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate

Formula:

C60H96O27

Smiles:

CC(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@H]4CC[C@]46OC[C@]7(CC[C@@](C)(C=O)C[C@@H]47)[C@H](O)C[C@]65C)C3(C)C)OC[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

Aglycone:

CC1(C=O)CCC23COC4(CCC5C6(C)CCC(O)C(C)(C)C6CCC5(C)C4(C)CC2O)C3C1.COC(C)=O

Sugarmoiety:

CC1OC(OC2C(O)C(CO)OC(OC3COC(O)C(OC4OC(O)C(O)C(O)C4O)C3O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CHEMBL2442987
• CNP0079201

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

AD01925

Formula: C30H48O4

Smiles:

CC1(C=O)CCC23COC4(CCC5C6(C)CCC(O)C(C)(C)C6CCC5(C)C4(C)CC2O)C3C1

HBA:	4	RingCount:	6
HBD:	2	FractionCSP3:	0.97
AlogP:	5.53	Num_rotatable_bonds:	1
MolWt:	472.71	Num_heavy_atoms:	34
TPSA:	66.76	NumAromaticRings:	0