GD114714

Name:

6-[(acetyloxy)methyl]-5-({4,5-dihydroxy-3-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}oxy)-3-[(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-4-hydroxyoxan-2-yl 10-({6-[({3,5-dihydroxy-4-[(4,5,6-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3-acetamido-4-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-5-hydroxy-1,1,6a,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:

C86H129O41N

Smiles:

CC(=O)OCC1OC(OC(=O)C23CCCC(C)(C)C2C2=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(OC8CC(O)C(O)C(O)O8)C7O)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6N=C(C)O)C(C)(C)C5CCC4(C)C2(C)CC3O)C(OC2OCC(O)C(OC3OC(CO)C(O)C3O)C2O)C(O)C1OC1OCC(O)C(O)C1OC(=O)C=Cc1ccccc1

Aglycone:

CC1(C)CCCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12.COC(C)=O.O=C(O)C=Cc1ccccc1

Sugarmoiety:

CC(O)=NC1C(O)OC(COC2OCC(O)C(OC3CC(O)C(O)C(O)O3)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O.OCC1OC(OC2C(O)COC(OC3C(O)OC(O)C(OC4OCC(O)C(O)C4O)C3O)C2O)C(O)C1O

Other Identifiers

• CNP0092567

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

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

AD45228

Formula: C30H48O4

Smiles:

CC1(C)CCCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12

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