GD122279

Name:

2-[(3-{[5-(dodecanoyloxy)-3-hydroxy-6-methyl-4-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl]oxy}-2-methyl-5-[(2-methylbutanoyl)oxy]-6-({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)oxan-4-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl 11-{[3-({5-[(5-{[5-(dodecanoyloxy)-4-hydroxy-6-methyl-3-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl]oxy}-6-methyl-3-[(2-methylbutanoyl)oxy]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-3,4-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}hexadecanoate

Formula:

C144H232O50

Smiles:

CCCCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC(OC4C(OC(CCCCC)CCCCCCCCCC(=O)OC5C(O)C(C)OC(OC6C(OC7OC(C)C(OC(=O)CCCCCCCCCCC)C(OC(=O)C=Cc8ccccc8)C7O)C(C)OC(OC7C(C)OC8OC9C(OC(CCCCC)CCCCCCCCCC(=O)OC7C8O)OC(C)C(O)C9O)C6OC(=O)C(C)CC)C5O)OC(C)C(O)C4O)C(O)C3O)C(OC(=O)C(C)CC)C2OC2OC(C)C(O)C(O)C2O)C(OC(=O)C=Cc2ccccc2)C1O

Aglycone:

CCC(C)C(=O)O.CCC(C)C(=O)O.CCCCCC(O)CCCCCCCCCC(=O)O.CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(C)OC(OC3C(O1)OC(C)C(O)C3O)C2O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.O=C(O)C=Cc1ccccc1.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.CC1OC(OC2C(C)OC(OC3C(C)OC(OC4C(O)OC(C)C(O)C4O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0036501

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

AD00363

Formula: C5H10O2

Smiles:

CCC(C)C(=O)O

HBA:	2	RingCount:	0
HBD:	1	FractionCSP3:	0.8
AlogP:	1.12	Num_rotatable_bonds:	2
MolWt:	102.13	Num_heavy_atoms:	7
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

AD02342

Formula: C16H32O3

Smiles:

CCCCCC(O)CCCCCCCCCC(=O)O

HBA:	3	RingCount:	0
HBD:	2	FractionCSP3:	0.94
AlogP:	4.52	Num_rotatable_bonds:	14
MolWt:	272.43	Num_heavy_atoms:	19
TPSA:	57.53	NumAromaticRings:	0