GD122164

Name:

15-{7,8,9,12,13,14,20,25,26,27,30,31,32,35,36,37-hexadecahydroxy-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}-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-(2,3,4,5-tetrahydroxyoxan-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-5,7,9,11,13,15,23,25,27,29(45),30,32,34,36,38-pentadecaene-4,17,22,40,44-pentone

Formula:

C87H58O56

Smiles:

O=C1OCC2(O)OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)OC(C3OC(=O)c5c-4c(O)c(O)c(O)c5C3c3c(O)c(O)c(O)c4c3C(=O)OCC3OC(=O)c5cc(O)c(O)c(O)c5-c5c(O)c(O)c(O)c6c5C(=O)OC(C3OC(=O)c3cc(O)c(O)c(O)c3-4)C3OC(=O)c4c-6c(O)c(O)c(O)c4C3C3(O)OCC(O)C(O)C3O)C2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O

Aglycone:

O=C1OCC2(O)OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)OC(C3OC(=O)c5c-4c(O)c(O)c(O)c5C3c3c(O)c(O)c(O)c4c3C(=O)OCC3OC(=O)c5cc(O)c(O)c(O)c5-c5c(O)c(O)c(O)c6c5C(=O)OC(C5Cc7c(O)c(O)c(O)c-6c7C(=O)O5)C3OC(=O)c3cc(O)c(O)c(O)c3-4)C2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O

Sugarmoiety:

OC1COC(O)(O)C(O)C1O

Other Identifiers

• CNP0076589

AD49211

Formula: C82H50O51

Smiles:

O=C1OCC2(O)OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)OC(C3OC(=O)c5c-4c(O)c(O)c(O)c5C3c3c(O)c(O)c(O)c4c3C(=O)OCC3OC(=O)c5cc(O)c(O)c(O)c5-c5c(O)c(O)c(O)c6c5C(=O)OC(C5Cc7c(O)c(O)c(O)c-6c7C(=O)O5)C3OC(=O)c3cc(O)c(O)c(O)c3-4)C2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O

HBA:	51	RingCount:	20
HBD:	31	FractionCSP3:	0.15
AlogP:	2.88	Num_rotatable_bonds:	1
MolWt:	1851.25	Num_heavy_atoms:	133
TPSA:	890.13	NumAromaticRings:	10