GD157741

Name:

{4-hydroxy-2-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{7',9',13'-trimethyl-5-methylidene-16'-[(3,4,5-trihydroxy-6-{[(2-hydroxy-3-methylpentanoyl)oxy]methyl}oxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl}oxidanesulfonic acid

Formula:

C51H80O22S

Smiles:

C=C1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(COC(=O)C(O)C(C)CC)C(O)C(O)C6O)CC(OC6OC(C)C(OS(=O)(=O)O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C1C2C

Aglycone:

C=C1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC3(C)C1C2C.CCC(C)C(O)C(=O)OC.O=S(=O)(O)O

Sugarmoiety:

CC1OC(OC2C(O)OC(C)C(O)C2O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0267027

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

AD05472

Formula: C27H40O4

Smiles:

C=C1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC3(C)C1C2C

HBA:	4	RingCount:	6
HBD:	2	FractionCSP3:	0.85
AlogP:	4.6	Num_rotatable_bonds:	0
MolWt:	428.61	Num_heavy_atoms:	31
TPSA:	58.92	NumAromaticRings:	0

AD49875

Formula: C7H14O3

Smiles:

CCC(C)C(O)C(=O)OC

HBA:	3	RingCount:	0
HBD:	1	FractionCSP3:	0.86
AlogP:	0.57	Num_rotatable_bonds:	3
MolWt:	146.19	Num_heavy_atoms:	10
TPSA:	46.53	NumAromaticRings:	0