GD158133

Name:

5-{[5-(decanoyloxy)-3-hydroxy-6-methyl-4-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl]oxy}-6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl dodecanoate

Formula:

C77H126O25

Smiles:

CCCCCCCCCCCC(=O)OC1C(OC2C(C)OC3OC4C(OC(CCCCC)CCCCCCCCCC(=O)OC2C3O)OC(C)C(O)C4O)OC(C)C(OC2OC(C)C(OC(=O)CCCCCCCCC)C(OC(=O)C=Cc3ccccc3)C2O)C1OC1OC(C)C(O)C(O)C1O

Aglycone:

CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(C)OC(OC3C(O1)OC(C)C(O)C3O)C2O.CCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.O=C(O)C=Cc1ccccc1

Sugarmoiety:

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

Other Identifiers

• CNP0073237

AD00188

Formula: C12H24O2

Smiles:

CCCCCCCCCCCC(=O)O

HBA:	2	RingCount:	0
HBD:	1	FractionCSP3:	0.92
AlogP:	3.99	Num_rotatable_bonds:	10
MolWt:	200.32	Num_heavy_atoms:	14
TPSA:	37.3	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

AD01332

Formula: C10H20O2

Smiles:

CCCCCCCCCC(=O)O

HBA:	2	RingCount:	0
HBD:	1	FractionCSP3:	0.9
AlogP:	3.21	Num_rotatable_bonds:	8
MolWt:	172.27	Num_heavy_atoms:	12
TPSA:	37.3	NumAromaticRings:	0

AD01626

Formula: C28H50O10

Smiles:

CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(C)OC(OC3C(O1)OC(C)C(O)C3O)C2O

HBA:	10	RingCount:	3
HBD:	4	FractionCSP3:	0.96
AlogP:	2.71	Num_rotatable_bonds:	4
MolWt:	546.7	Num_heavy_atoms:	38
TPSA:	144.14	NumAromaticRings:	0