GD127915

Name:

(5r)‐5‐[(2r,3r,4s,5r,6r)‐6‐[(acetyloxy)methyl]‐5‐ [(4s,5r)‐2‐{[(2s)‐2‐carboxy‐2‐ acetamidoethyl]sulfanyl}‐5‐methyl‐4,5‐dihydro‐1,3‐ thiazole‐4‐carbonyloxy]‐3‐hydroxy‐4‐ {[(2s,4r,5r,6r)‐5‐hydroxy‐4‐methoxy‐6‐methyl‐5‐ [(1r)‐1‐{[(2s)‐2‐methylbutanoyl]oxy}ethyl]oxan‐2‐ yl]oxy}oxan‐2‐yl]‐2‐amino‐5‐hydroxy‐3,6‐ dioxocyclohex‐1‐ene‐1‐carboxylic acid

Formula:

C39H55O20N3S2

Smiles:

CCC(C)C(=O)OC(C)C1(O)C(C)OC(OC2C(O)C(C3(O)CC(=O)C(N)=C(C(=O)O)C3=O)OC(COC(C)=O)C2OC(=O)C2N=C(SCC(N=C(C)O)C(=O)O)SC2C)CC1OC

Aglycone:

CC(O)=NC(CSC1=NC(C(=O)O)C(C)S1)C(=O)O.CCOC(=O)C(C)CC.COC(C)=O.NC1=C(C(=O)O)C(=O)C(O)CC1=O

Sugarmoiety:

COC1CC(OC2C(O)C(O)OC(O)C2O)OC(C)C1(O)O

Other Identifiers

• CNP0430033

AD00017

Formula: C3H6O2

Smiles:

COC(C)=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.67
AlogP:	0.18	Num_rotatable_bonds:	0
MolWt:	74.08	Num_heavy_atoms:	5
TPSA:	26.3	NumAromaticRings:	0

AD03771

Formula: C7H14O2

Smiles:

CCOC(=O)C(C)CC

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.86
AlogP:	1.6	Num_rotatable_bonds:	3
MolWt:	130.19	Num_heavy_atoms:	9
TPSA:	26.3	NumAromaticRings:	0

AD03772

Formula: C7H7O5N

Smiles:

NC1=C(C(=O)O)C(=O)C(O)CC1=O

HBA:	6	RingCount:	1
HBD:	4	FractionCSP3:	0.29
AlogP:	-1.81	Num_rotatable_bonds:	1
MolWt:	185.13	Num_heavy_atoms:	13
TPSA:	117.69	NumAromaticRings:	0

AD51814

Formula: C10H14O5N2S2

Smiles:

CC(O)=NC(CSC1=NC(C(=O)O)C(C)S1)C(=O)O

HBA:	7	RingCount:	1
HBD:	3	FractionCSP3:	0.6
AlogP:	1.09	Num_rotatable_bonds:	5
MolWt:	306.37	Num_heavy_atoms:	19
TPSA:	119.55	NumAromaticRings:	0