GD153541

Name:

{4,5-dihydroxy-6-[(3-hydroxy-6-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(3-methylbut-2-en-1-yl)-18,20-dioxahexacyclo[17.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docosan-7-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid

Formula:

C48H78O21S

Smiles:

CC(C)=CCC1OC23CC4(CO2)C(CCC2C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(OS(=O)(=O)O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC24C)C3C1(C)O

Aglycone:

CC(C)=CCC1OC23CC4(CO2)C(CCC2C5(C)CCC(O)C(C)(C)C5CCC24C)C3C1(C)O.O=S(=O)(O)O

Sugarmoiety:

CC1OC(OC2C(O)OC(CO)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0293097

AD00034

Formula: H2O4S

Smiles:

O=S(=O)(O)O

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	0.0
AlogP:	-0.65	Num_rotatable_bonds:	0
MolWt:	98.08	Num_heavy_atoms:	5
TPSA:	74.6	NumAromaticRings:	0

AD60366

Formula: C30H48O4

Smiles:

CC(C)=CCC1OC23CC4(CO2)C(CCC2C5(C)CCC(O)C(C)(C)C5CCC24C)C3C1(C)O

HBA:	4	RingCount:	6
HBD:	2	FractionCSP3:	0.93
AlogP:	5.86	Num_rotatable_bonds:	2
MolWt:	472.71	Num_heavy_atoms:	34
TPSA:	58.92	NumAromaticRings:	0