GD137138

Name:

5-[5-({[2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,4,21,22,23-pentahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-13-yl 3,4,5-trihydroxy-2-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl}oxy)benzoate

Formula:

C75H52O48

Smiles:

O=C(OC1C(OC(=O)c2cc(O)c(O)c(O)c2Oc2cc3c(=O)oc4c(O)c(O)cc5c(=O)oc(c2O)c3c45)OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(Oc4cc(C(=O)OC5C(O)OC(CO)C(O)C5OC(=O)c5cc(O)c(O)c(O)c5)c(O)c(O)c4O)c(O)c3O)C(=O)OC2C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1

Aglycone:

O=C(O)c1cc(O)c(O)c(O)c1.O=C(OC1C(OC(=O)c2cc(O)c(O)c(O)c2Oc2cc3c(=O)oc4c(O)c(O)cc5c(=O)oc(c2O)c3c45)OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(Oc4cc(C(=O)O)c(O)c(O)c4O)c(O)c3O)C(=O)OC2C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1

Sugarmoiety:

OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0321776

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

AD55420

Formula: C62H38O39

Smiles:

O=C(OC1C(OC(=O)c2cc(O)c(O)c(O)c2Oc2cc3c(=O)oc4c(O)c(O)cc5c(=O)oc(c2O)c3c45)OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(Oc4cc(C(=O)O)c(O)c(O)c4O)c(O)c3O)C(=O)OC2C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1

HBA:	39	RingCount:	12
HBD:	21	FractionCSP3:	0.1
AlogP:	4.28	Num_rotatable_bonds:	11
MolWt:	1406.95	Num_heavy_atoms:	101
TPSA:	661.51	NumAromaticRings:	10