GD149983

Name:

6-[6-({2-[(6-{7'-acetyl-6'-methyl-7-[(3-methylbutanoyl)oxy]-octahydro-2'H,3aH-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-7'-oloxy}-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl)oxy]-3-hydroxy-5-methoxy-6-methyloxan-4-yl}oxy)-4,6',7a-trimethyl-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-4',7-dioloxy]-4-hydroxy-2-methyloxan-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate

Formula:

C64H90O33Cl2

Smiles:

COCC1OC(OC2OCC3OC4(OC3C2OC(=O)CC(C)C)OC(C)C(O)(C(C)=O)C2OCOC24)C(OC)C(O)C1OC1OC(C)C(OC)C(OC2OC(C)C3OC4(CC(O)C(OC5CC(O)C(OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)C(C)O5)C(C)O4)OC3(C)C2O)C1O

Aglycone:

CC(=O)C1(O)C(C)OC2(OC3COC(O)C(OC(=O)CC(C)C)C3O2)C2OCOC21.CC1OC2(CC(O)C1O)OC1C(C)OC(O)C(O)C1(C)O2.COc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O

Sugarmoiety:

CC1OC(O)CC(O)C1O.COCC1OC(O)C(OC)C(O)C1OC1OC(C)C(OC)C(O)C1O

Other Identifiers

• CNP0335582

AD01374

Formula: C13H22O8

Smiles:

CC1OC2(CC(O)C1O)OC1C(C)OC(O)C(O)C1(C)O2

HBA:	8	RingCount:	3
HBD:	4	FractionCSP3:	1.0
AlogP:	-1.56	Num_rotatable_bonds:	0
MolWt:	306.31	Num_heavy_atoms:	21
TPSA:	117.84	NumAromaticRings:	0

AD01435

Formula: C11H8O4Cl2

Smiles:

COc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O

HBA:	4	RingCount:	1
HBD:	2	FractionCSP3:	0.22
AlogP:	2.71	Num_rotatable_bonds:	2
MolWt:	251.06	Num_heavy_atoms:	15
TPSA:	66.76	NumAromaticRings:	1

AD59946

Formula: C19H28O11

Smiles:

CC(=O)C1(O)C(C)OC2(OC3COC(O)C(OC(=O)CC(C)C)C3O2)C2OCOC21

HBA:	11	RingCount:	4
HBD:	2	FractionCSP3:	0.89
AlogP:	-0.79	Num_rotatable_bonds:	4
MolWt:	432.42	Num_heavy_atoms:	30
TPSA:	139.21	NumAromaticRings:	0