GD129251

Name:

{4,5-dihydroxy-6-[(3-hydroxy-6-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(3-methylbut-3-en-2-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid

Formula:

C48H78O22S

Smiles:

C=C(C)C(C)C1CC(C)(O)C2C3CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(OS(=O)(=O)O)C(O)C7O)C6OC6OC(O)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C34COC2(C4)O1

Aglycone:

C=C(C)C(C)C1CC(C)(O)C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C34COC2(C4)O1.O=S(=O)(O)O

Sugarmoiety:

OCC1OC(OC2C(O)C(CO)OC(O)C2OC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0075204

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

AD52362

Formula: C31H50O4

Smiles:

C=C(C)C(C)C1CC(C)(O)C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C34COC2(C4)O1

HBA:	4	RingCount:	6
HBD:	2	FractionCSP3:	0.94
AlogP:	6.1	Num_rotatable_bonds:	2
MolWt:	486.74	Num_heavy_atoms:	35
TPSA:	58.92	NumAromaticRings:	0