GD141822

Name:

10-(6-{12-[5-(9-{6-[10-(6-{4-[6-(21-{6-[5-(7-{2-[5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl)-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl}-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylidenehenicosa-3,5,12-trien-1-yl)-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl}-4,5-dihydroxyoxan-2-yl)-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-3,5,6-trihydroxyoxan-2-yl}-8-hydroxynonyl)-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl}-3,4,5,6-tetrahydroxyoxan-2-yl)-7-ethyl-2,5,8,9-tetrahydroxy-N-{2-[(2-hydroxyethyl)carbamoyl]eth-1-en-1-yl}-3-methyldec-6-enamide

Formula:

C129H223O54N3

Smiles:

C=C(C=CCC(O)C(O)C(O)CC=CC=CC(O)CC1OC(CC(O)C(O)CC2OC(C(O)C(O)CCC(O)C=CC(C)C(O)CC3(O)OC(CC(O)CCCCCCCC45CC(C)CC(C)(O4)C(CC(C)CCCCCC(O)C(O)C(O)C(O)C(O)C4(O)OC(CC(O)C(O)C(=CC(O)CC(C)C(O)C(O)=NC=CC(O)=NCCO)CC)C(O)C(O)C4O)O5)C(O)CC3O)CC(O)C2O)C(O)C(O)C1O)CCC(O)C(O)C(O)C(C)CC1OC(C=CC(O)C(O)CC2CC3CC(O2)C(CCC2OC(CN)CC2O)O3)C(O)C(O)C1O

Aglycone:

C=C(C=CCC(O)C(O)C(O)CC=CC=CC(C)O)CCC(O)C(O)C(O)C(C)C.C=CC(O)C(O)CC1CC2CC(O1)C(CCC1OC(CN)CC1O)O2.CC(O)C(C)C=CC(O)CCC(O)C(O)C1CC(O)C(O)C(CC(O)C(C)O)O1.CCC(=CC(O)CC(C)C(O)C(O)=NC=CC(O)=NCCO)C(O)C(C)O.CCCCCC(C)CC1OC2(CCCCCCCC(C)O)CC(C)CC1(C)O2

Sugarmoiety:

OC(O)C(O)C(O)C(O)C(O)C1(O)OC(O)C(O)C(O)C1O.OC1CC(O)C(O)(O)OC1O.OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0352935

AD13762

Formula: C23H40O7

Smiles:

C=C(C=CCC(O)C(O)C(O)CC=CC=CC(C)O)CCC(O)C(O)C(O)C(C)C

HBA:	7	RingCount:	0
HBD:	7	FractionCSP3:	0.65
AlogP:	0.97	Num_rotatable_bonds:	15
MolWt:	428.57	Num_heavy_atoms:	30
TPSA:	141.61	NumAromaticRings:	0

AD13765

Formula: C20H38O9

Smiles:

CC(O)C(C)C=CC(O)CCC(O)C(O)C1CC(O)C(O)C(CC(O)C(C)O)O1

HBA:	9	RingCount:	1
HBD:	8	FractionCSP3:	0.9
AlogP:	-1.57	Num_rotatable_bonds:	11
MolWt:	422.52	Num_heavy_atoms:	29
TPSA:	171.07	NumAromaticRings:	0

AD13766

Formula: C25H48O3

Smiles:

CCCCCC(C)CC1OC2(CCCCCCCC(C)O)CC(C)CC1(C)O2

HBA:	3	RingCount:	2
HBD:	1	FractionCSP3:	1.0
AlogP:	7.0	Num_rotatable_bonds:	14
MolWt:	396.66	Num_heavy_atoms:	28
TPSA:	38.69	NumAromaticRings:	0

AD45095

Formula: C18H31O6N

Smiles:

C=CC(O)C(O)CC1CC2CC(O1)C(CCC1OC(CN)CC1O)O2

HBA:	7	RingCount:	3
HBD:	5	FractionCSP3:	0.89
AlogP:	-0.14	Num_rotatable_bonds:	8
MolWt:	357.45	Num_heavy_atoms:	25
TPSA:	114.4	NumAromaticRings:	0

AD57104

Formula: C18H32O7N2

Smiles:

CCC(=CC(O)CC(C)C(O)C(O)=NC=CC(O)=NCCO)C(O)C(C)O

HBA:	9	RingCount:	0
HBD:	7	FractionCSP3:	0.67
AlogP:	0.23	Num_rotatable_bonds:	12
MolWt:	388.46	Num_heavy_atoms:	27
TPSA:	166.33	NumAromaticRings:	0