GD117895

Name:

15-[9-({5-[(5-acetyl-5-hydroxy-4-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-7-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-1,5,8,10,10a,12-hexahydroxy-3,4-dimethoxy-11-oxo-10-propyl-6,6a,7,8,9,10,10a,11-octahydrotetracen-2-yl]-5-({5-[(5-acetyl-5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-7-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6,9,12,19-tetrahydroxy-16-methoxy-4-propyl-3-oxapentacyclo[9.8.0.0²,⁸.0⁴,⁹.0¹³,¹⁸]nonadeca-1(19),11,13(18),15-tetraene-10,14,17-trione

Formula:

C85H112O38

Smiles:

CCCC1(O)C(OC2CCC(OC3CC(C)C(O)(C(C)=O)CO3)C(C)O2)C(O)C(OC2CC(O)C(O)C(C)O2)C2Cc3c(c(O)c4c(O)c(C5=C(OC)C(=O)c6c(O)c7c(c(O)c6C5=O)C(=O)C5(O)C6C7OC5(CCC)C(OC5CCC(OC7CCC(O)(C(C)=O)C(C)O7)C(C)O5)C(O)C6OC5CC(O)C(O)C(C)O5)c(OC)c(OC)c4c3O)C(=O)C21O

Aglycone:

CCCC1(O)C(OC2CCC(OC3CC(C)C(O)(C(C)=O)CO3)C(C)O2)C(O)C(O)C2Cc3c(c(O)c4c(O)c(C5=C(OC)C(=O)c6c(O)c7c(c(O)c6C5=O)C(=O)C5(O)C6C7OC5(CCC)C(OC5CCC(OC7CCC(O)(C(C)=O)C(C)O7)C(C)O5)C(O)C6O)c(OC)c(OC)c4c3O)C(=O)C21O

Sugarmoiety:

CC1OC(O)CC(O)C1O.CC1OC(O)CC(O)C1O

Other Identifiers

• CNP0051636

AD47071

Formula: C73H92O32

Smiles:

CCCC1(O)C(OC2CCC(OC3CC(C)C(O)(C(C)=O)CO3)C(C)O2)C(O)C(O)C2Cc3c(c(O)c4c(O)c(C5=C(OC)C(=O)c6c(O)c7c(c(O)c6C5=O)C(=O)C5(O)C6C7OC5(CCC)C(OC5CCC(OC7CCC(O)(C(C)=O)C(C)O7)C(C)O5)C(O)C6O)c(OC)c(OC)c4c3O)C(=O)C21O

HBA:	32	RingCount:	13
HBD:	14	FractionCSP3:	0.67
AlogP:	2.2	Num_rotatable_bonds:	18
MolWt:	1481.51	Num_heavy_atoms:	105
TPSA:	496.4	NumAromaticRings:	3