GD154584

Name:

N-{2-[(5-{[(5-{4-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-3-iodo-5,6-dimethoxy-2-methylbenzoylsulfanyl}-4-hydroxy-6-methyloxan-2-yl)oxy]amino}-3-{[5-(ethylamino)-4-methoxyoxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl)oxy]-9-hydroxy-15-oxo-13-thiatetracyclo[7.4.3.0¹,¹⁰.0³,⁸]hexadeca-3,5,7,10-tetraen-14-yl}methoxycarboximidic acid

Formula:

C54H74O21N3S2I

Smiles:

CCNC1COC(OC2C(OC3c4ccccc4C4(O)CC(=O)C(N=C(O)OC)C35SCC=C45)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC

Aglycone:

CCNC1COC(O)CC1OC.COC(O)=NC1C(=O)CC2(O)C3=CCSC31C(O)c1ccccc12.COc1c(O)c(I)c(C)c(C(=O)SC2C(O)CC(ON)OC2C)c1OC

Sugarmoiety:

CC1OC(O)C(O)C(O)C1O.COC1C(O)C(C)OC(O)C1O

Other Identifiers

• CNP0184950

AD01087

Formula: C8H17O3N

Smiles:

CCNC1COC(O)CC1OC

HBA:	4	RingCount:	1
HBD:	2	FractionCSP3:	1.0
AlogP:	-0.28	Num_rotatable_bonds:	3
MolWt:	175.23	Num_heavy_atoms:	12
TPSA:	50.72	NumAromaticRings:	0

AD01089

Formula: C16H22O7NSI

Smiles:

COc1c(O)c(I)c(C)c(C(=O)SC2C(O)CC(ON)OC2C)c1OC

HBA:	8	RingCount:	2
HBD:	4	FractionCSP3:	0.56
AlogP:	1.95	Num_rotatable_bonds:	5
MolWt:	499.32	Num_heavy_atoms:	26
TPSA:	120.47	NumAromaticRings:	1

AD58196

Formula: C17H17O5NS

Smiles:

COC(O)=NC1C(=O)CC2(O)C3=CCSC31C(O)c1ccccc12

HBA:	6	RingCount:	4
HBD:	3	FractionCSP3:	0.41
AlogP:	1.23	Num_rotatable_bonds:	1
MolWt:	347.39	Num_heavy_atoms:	24
TPSA:	99.35	NumAromaticRings:	1