GD040419

Name:

(1r,4as,5s,6s,8ar)-5-{[(5s)-1-(3-o-acetyl-4-o-carbamoyl-6-deoxy-2-o-methyl-alpha-l-talopyranosyl)-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1h-pyrrol-3-yl]carbonyl}-6-methyl-4-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl 2,6-dideoxy-3-c-[(1s)-1-{[(3,4-dichloro-5-methyl-1h-pyrrol-2-yl)carbonyl]amino}ethyl]-beta-d-ribo-hexopyranoside

Formula:

C46H60O14N4Cl2

Smiles:

C=C1CC[C@@H](O[C@@H]2C[C@@](O)([C@@H](C)NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@H](O)[C@H](C)O2)[C@@H]2C=C[C@@H](C)[C@@H](C(=O)C3=C(O)[C@@H](C(C)C)N([C@H]4O[C@H](C)[C@H](OC(N)=O)[C@H](OC(C)=O)[C@@H]4OC)C3=O)[C@H]12

Aglycone:

C=C1CCC(O)C2C=CC(C)C(C(=O)C3=C(O)C(C(C)C)NC3=O)C12.CCNC(=O)c1[nH]c(C)c(Cl)c1Cl

Sugarmoiety:

CC1OC(O)CC(O)(O)C1O.COC1C(O)OC(C)C(OC(=N)O)C1OC(C)=O

Other Identifiers

• XAM

AD04470

Formula: C10H10ON2Cl2

Smiles:

CCNC(=O)c1[nH]c(C)c(Cl)c1Cl

HBA:	3	RingCount:	1
HBD:	2	FractionCSP3:	0.38
AlogP:	2.38	Num_rotatable_bonds:	2
MolWt:	221.09	Num_heavy_atoms:	13
TPSA:	44.89	NumAromaticRings:	1

AD24762

Formula: C20H27O4N

Smiles:

C=C1CCC(O)C2C=CC(C)C(C(=O)C3=C(O)C(C(C)C)NC3=O)C12

HBA:	5	RingCount:	3
HBD:	3	FractionCSP3:	0.6
AlogP:	2.29	Num_rotatable_bonds:	3
MolWt:	345.44	Num_heavy_atoms:	25
TPSA:	86.63	NumAromaticRings:	0