GD130605

Name:

3-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 6,7,13,14,19,44-hexahydroxy-5-(hydroxymethyl)-19,24,28,29,35,35,42-heptamethyl-17,21-dioxo-2,4,9,11,16,22-hexaoxaoctacyclo[22.20.0.0³,⁸.0¹⁰,¹⁵.0²⁵,⁴².0²⁸,⁴¹.0²⁹,³⁸.0³²,³⁷]tetratetracont-38-ene-32-carboxylate

Formula:

C63H98O29

Smiles:

CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C7OC8OC(CO)C(O)C(O)C8OC8OCC(O)C(O)C8OC(=O)CC(C)(O)CC(=O)OCC7(C)C6CCC5(C)C3(C)CC4)OCC(O)C2O)C(O)C(OC2OCC(O)C(O)C2O)C1O

Aglycone:

CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C6OC7OC(CO)C(O)C(O)C7OC7OCC(O)C(O)C7OC(=O)CC(C)(O)CC(=O)OCC6(C)C5CCC43C)C2C1

Sugarmoiety:

CC1OC(OC2C(O)OCC(O)C2O)C(O)C(OC2OCC(O)C(O)C2O)C1O

Other Identifiers

• CNP0086008

AD52927

Formula: C47H72O17

Smiles:

CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C6OC7OC(CO)C(O)C(O)C7OC7OCC(O)C(O)C7OC(=O)CC(C)(O)CC(=O)OCC6(C)C5CCC43C)C2C1

HBA:	17	RingCount:	8
HBD:	8	FractionCSP3:	0.89
AlogP:	2.11	Num_rotatable_bonds:	2
MolWt:	909.08	Num_heavy_atoms:	64
TPSA:	268.43	NumAromaticRings:	0