GD142207

Name:

6-(17-{[4,5-dihydroxy-5-(1-hydroxyethyl)-6-methyloxan-2-yl]oxy}-19-(dimethoxymethyl)-10,13-dihydroxy-6-methoxy-3-methyl-16,20,22-trioxaspiro[hexacyclo[17.2.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁷,²¹]docosane-18,2'-oxirane]-2(15),3,5(14),6,12-pentaen-11-oneoxy)-4-hydroxy-2,4-dimethyloxan-3-yl acetate

Formula:

C42H54O20

Smiles:

COc1c2c(c(O)c3c4c(c(C)cc13)C1OC3(C(OC)OC)OC1C(OC1CC(O)C(O)(C(C)O)C(C)O1)(O4)C31CO1)C(=O)C(O)CC2OC1CC(C)(O)C(OC(C)=O)C(C)O1

Aglycone:

COc1c2c(c(O)c3c4c(c(C)cc13)C1OC3(C(OC)OC)OC1C(O)(O4)C31CO1)C(=O)C(O)CC2O

Sugarmoiety:

CC(=O)OC1C(C)OC(O)CC1(C)O.CC(O)C1(O)C(O)CC(O)OC1C

Other Identifiers

• CNP0340005

AD06962

Formula: C25H26O12

Smiles:

COc1c2c(c(O)c3c4c(c(C)cc13)C1OC3(C(OC)OC)OC1C(O)(O4)C31CO1)C(=O)C(O)CC2O

HBA:	12	RingCount:	7
HBD:	4	FractionCSP3:	0.56
AlogP:	0.48	Num_rotatable_bonds:	4
MolWt:	518.47	Num_heavy_atoms:	37
TPSA:	165.9	NumAromaticRings:	2