GD127959

Name:

7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-15-{7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-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-pentadecaen-46-yl}-46-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34,36,38-pentadecaene-4,17,22,40,44-pentone

Formula:

C87H58O55

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)c2C1c1c(O)c(O)c(O)c2c1C(=O)OCC1OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)OC(C1OC(=O)c1cc(O)c(O)c(O)c1-2)C1OC(=O)c2c-4c(O)c(O)c(O)c2C1OC1OCC(O)C(O)C1O

Aglycone:

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)c2C1c1c(O)c(O)c(O)c2c1C(=O)OCC1OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)OC(C1OC(=O)c1cc(O)c(O)c(O)c1-2)C1OC(=O)c2c-4c(O)c(O)c(O)c2C1O

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0040191

AD51835

Formula: C82H50O51

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)c2C1c1c(O)c(O)c(O)c2c1C(=O)OCC1OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)OC(C1OC(=O)c1cc(O)c(O)c(O)c1-2)C1OC(=O)c2c-4c(O)c(O)c(O)c2C1O

HBA:	51	RingCount:	20
HBD:	31	FractionCSP3:	0.15
AlogP:	3.05	Num_rotatable_bonds:	1
MolWt:	1851.25	Num_heavy_atoms:	133
TPSA:	890.13	NumAromaticRings:	10