GD021470

Name:

7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]-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),12,14,23,25,27,29(45),30,32,34,36,38-pentadecaene-4,17,22,40,44-pentone

Formula:

C46H34O30

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)c2[C@H]1[C@]1(O)O[C@H](CO)[C@H](O)[C@H]1O

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:

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

Other Identifiers

• CHEMBL611124
• CNP0200891

AD02766

Formula: C41H26O25

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:	15	FractionCSP3:	0.15
AlogP:	1.83	Num_rotatable_bonds:	0
MolWt:	918.63	Num_heavy_atoms:	66
TPSA:	434.95	NumAromaticRings:	5