GD139822

Name:

15-[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]-6,8,12-trihydroxy-3-[(5-hydroxy-6-methyloxan-2-yl)oxy]-18-(4-hydroxyphenyl)-6-methyl-19-oxapentacyclo[11.6.1.0²,¹¹.0³,⁸.0¹⁷,²⁰]icosa-1(20),2(11),9,12,15,17-hexaene-4,14-dione

Formula:

C50H60O18

Smiles:

CC1OC(OC23C(=O)CC(C)(O)CC2(O)C=Cc2c(O)c4c5c(c(-c6ccc(O)cc6)oc5c23)C=C(C2CC(OC3CCC(OC5CC(O)C(O)C(C)O5)C(C)O3)C(O)C(C)O2)C4=O)CCC1O

Aglycone:

CC1OC(OC2CC(C3=Cc4c(-c5ccc(O)cc5)oc5c6c(c(O)c(c45)C3=O)C=CC3(O)CC(C)(O)CC(=O)C63OC3CCC(O)C(C)O3)OC(C)C2O)CCC1O

Sugarmoiety:

CC1OC(O)CC(O)C1O

Other Identifiers

• CNP0173776

AD56389

Formula: C44H50O15

Smiles:

CC1OC(OC2CC(C3=Cc4c(-c5ccc(O)cc5)oc5c6c(c(O)c(c45)C3=O)C=CC3(O)CC(C)(O)CC(=O)C63OC3CCC(O)C(C)O3)OC(C)C2O)CCC1O

HBA:	15	RingCount:	9
HBD:	7	FractionCSP3:	0.55
AlogP:	3.87	Num_rotatable_bonds:	6
MolWt:	818.87	Num_heavy_atoms:	59
TPSA:	235.04	NumAromaticRings:	3