GD127240

Name:

7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,40-hexadecahydroxy-46-(2,3,4,5-tetrahydroxypentanoyl)-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5,7,9,11(16),12,14,23(28),24,26,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,44-tetrone

Formula:

C46H36O30

Smiles:

O=C1OCC2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)OC(C2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O)C1OC(O)c2c-4c(O)c(O)c(O)c2C1C(=O)C(O)C(O)C(O)CO

Aglycone:

O=C1OCC2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)OC(C3Cc5c(O)c(O)c(O)c-4c5C(O)O3)C2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O

Sugarmoiety:

O=C(O)C(O)C(O)C(O)CO

Other Identifiers

• CNP0161670

AD51519

Formula: C41H28O25

Smiles:

O=C1OCC2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)OC(C3Cc5c(O)c(O)c(O)c-4c5C(O)O3)C2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O

HBA:	25	RingCount:	10
HBD:	16	FractionCSP3:	0.17
AlogP:	1.68	Num_rotatable_bonds:	0
MolWt:	920.65	Num_heavy_atoms:	66
TPSA:	438.11	NumAromaticRings:	5