GD130368

Name:

4-[7-(3,4-dihydroxyphenyl)-5-oxo-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptyl]-2-hydroxyphenyl 2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoate

Formula:

C65H56O36

Smiles:

O=C(CCc1ccc(O)c(O)c1)CC(CCc1ccc(OC(=O)c2cc(O)c(O)c(O)c2Oc2cc3c(c(O)c2O)-c2c(cc(O)c(O)c2O)C(=O)OC2C(COC3=O)OC(O)C3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC32)c(O)c1)OC1OCC(O)C(O)C1O

Aglycone:

O=C(CCc1ccc(O)c(O)c1)CC(O)CCc1ccc(OC(=O)c2cc(O)c(O)c(O)c2Oc2cc3c(c(O)c2O)-c2c(cc(O)c(O)c2O)C(=O)OC2C(COC3=O)OC(O)C3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC32)c(O)c1

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0246577

AD52830

Formula: C60H48O32

Smiles:

O=C(CCc1ccc(O)c(O)c1)CC(O)CCc1ccc(OC(=O)c2cc(O)c(O)c(O)c2Oc2cc3c(c(O)c2O)-c2c(cc(O)c(O)c2O)C(=O)OC2C(COC3=O)OC(O)C3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC32)c(O)c1

HBA:	32	RingCount:	10
HBD:	19	FractionCSP3:	0.2
AlogP:	4.09	Num_rotatable_bonds:	12
MolWt:	1281.01	Num_heavy_atoms:	92
TPSA:	551.4	NumAromaticRings:	7