GD146908

Name:

20-amino-14-[(2-formyl-3-{1-hydroxy-3-[(methylamino)methyl]cyclopentyl}phenyl)methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-15-[(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy]pentacyclo[23.3.1.1⁸,¹².0⁴,⁹.0¹¹,¹⁶]triaconta-1(28),2,4(9),5,7,11,13,15,25(29),26-decaen-18-yn-5-yl acetate

Formula:

C54H58O15N2

Smiles:

CNCC1CCC(O)(c2cccc(Cc3c(O)c4c5c(c3OC3OC(C)C(O)C(O)(O)C3O)CC#CC(N)CCC(O)Cc3cccc(c3)C=Cc3c(OC(C)=O)cc(CO)c(c3C5=O)C4=O)c2C=O)C1

Aglycone:

CNCC1CCC(O)(c2cccc(Cc3c(O)c4c5c(c3O)C(=O)c3c(CO)cc(OC(C)=O)c(c3C5=O)C=Cc3cccc(c3)CC(O)CCC(N)C#CC4)c2C=O)C1

Sugarmoiety:

CC1OC(O)C(O)C(O)(O)C1O

Other Identifiers

• CNP0102176

AD46133

Formula: C48H48O10N2

Smiles:

CNCC1CCC(O)(c2cccc(Cc3c(O)c4c5c(c3O)C(=O)c3c(CO)cc(OC(C)=O)c(c3C5=O)C=Cc3cccc(c3)CC(O)CCC(N)C#CC4)c2C=O)C1

HBA:	12	RingCount:	7
HBD:	8	FractionCSP3:	0.33
AlogP:	4.64	Num_rotatable_bonds:	8
MolWt:	812.92	Num_heavy_atoms:	60
TPSA:	216.71	NumAromaticRings:	4