GD142519

Name:

3-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(5-{[3-({5-[(5-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxy-3-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)oxy]-3,4-dihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Formula:

C86H128O42

Smiles:

CC(=O)OCC1OC(OC2COC(OC3COC(OC4C(OC5C(CO)OC(OC6CCC7(C)C(CCC8(C)C7CC=C7C9CC(C)(C)CCC9(C(=O)OC9OC(CO)C(O)C(O)C9OC9OCC(OC%10OCC(O)(CO)C%10O)C(O)C9O)C(O)CC78C)C6(C)C)C(O)C5O)OCC(O)C4O)C(O)C3O)C(O)C2O)C(OC(=O)C=Cc2ccccc2)C(O)C1OC(C)=O

Aglycone:

CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1.COC(C)=O.O=C(O)C=Cc1ccccc1

Sugarmoiety:

CC(=O)OC1C(O)OC(OC2COC(OC3COC(OC4C(OC5C(CO)OC(O)C(O)C5O)OCC(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O.OCC1OC(O)C(OC2OCC(OC3OCC(O)(CO)C3O)C(O)C2O)C(O)C1O

Other Identifiers

• CNP0087261

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

AD00309

Formula: C30H48O4

Smiles:

CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1

HBA:	4	RingCount:	5
HBD:	3	FractionCSP3:	0.9
AlogP:	6.2	Num_rotatable_bonds:	1
MolWt:	472.71	Num_heavy_atoms:	34
TPSA:	77.76	NumAromaticRings:	0

AD00362

Formula: C9H8O2

Smiles:

O=C(O)C=Cc1ccccc1

HBA:	2	RingCount:	1
HBD:	1	FractionCSP3:	0.0
AlogP:	1.78	Num_rotatable_bonds:	2
MolWt:	148.16	Num_heavy_atoms:	11
TPSA:	37.3	NumAromaticRings:	1