GD156596

Name:

2,4,5-tris(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxy-2-{[1,14,15,16,19,20,35,36-octahydroxy-2,3,6,11,24,32-hexaoxo-29-(3,4,5-trihydroxybenzoyloxy)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12,14,16,18(23),19,21,33,35,37-decaen-21-yl]oxy}benzoate

Formula:

C82H56O52

Smiles:

O=C1C=C2C(=O)OC3C4COC(=O)c5cc(Oc6c(C(=O)OC7C(OC(=O)c8cc(O)c(O)c(O)c8)OC(COC(=O)c8cc(O)c(O)c(O)c8)C(OC(=O)c8cc(O)c(O)c(O)c8)C7OC(=O)c7cc(O)c(O)c(O)c7)cc(O)c(O)c6O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)OC3C(OC(=O)c3cc(O)c(O)c5c3C2C(O)(O5)C1=O)C(OC(=O)c1cc(O)c(O)c(O)c1)O4

Aglycone:

COC(=O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.O=C1C=C2C(=O)OC3C4COC(=O)c5cc(Oc6c(C(=O)O)cc(O)c(O)c6O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)OC3C(OC(=O)c3cc(O)c(O)c5c3C2C(O)(O5)C1=O)C(OC(=O)c1cc(O)c(O)c(O)c1)O4

Sugarmoiety:

OCC1OOC(O)C(O)C1O

Other Identifiers

• CNP0325549

AD00121

Formula: C8H8O5

Smiles:

COC(=O)c1cc(O)c(O)c(O)c1

HBA:	5	RingCount:	1
HBD:	3	FractionCSP3:	0.12
AlogP:	0.59	Num_rotatable_bonds:	1
MolWt:	184.15	Num_heavy_atoms:	13
TPSA:	86.99	NumAromaticRings:	1

AD00518

Formula: C7H6O5

Smiles:

O=C(O)c1cc(O)c(O)c(O)c1

HBA:	5	RingCount:	1
HBD:	4	FractionCSP3:	0.0
AlogP:	0.5	Num_rotatable_bonds:	1
MolWt:	170.12	Num_heavy_atoms:	12
TPSA:	97.99	NumAromaticRings:	1

AD61987

Formula: C48H30O31

Smiles:

O=C1C=C2C(=O)OC3C4COC(=O)c5cc(Oc6c(C(=O)O)cc(O)c(O)c6O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)OC3C(OC(=O)c3cc(O)c(O)c5c3C2C(O)(O5)C1=O)C(OC(=O)c1cc(O)c(O)c(O)c1)O4

HBA:	31	RingCount:	10
HBD:	15	FractionCSP3:	0.17
AlogP:	0.69	Num_rotatable_bonds:	5
MolWt:	1102.74	Num_heavy_atoms:	79
TPSA:	513.85	NumAromaticRings:	5