GD116815

Name:

20-amino-14-({2-ethyl-9-formyl-9b-hydroxy-1H,2H,3H,3aH,4H,5H,9bH-cyclopenta[a]naphthalen-8-yl}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(16),12,14,25(29),26-decaen-18-yn-5-yl acetate

Formula:

C56H59O15N

Smiles:

CCC1CC2CCc3ccc(Cc4c(O)c5c6c(c4OC4OC(C)C(O)C(O)(O)C4O)CC#CC(N)CCC(O)Cc4cccc(c4)C=Cc4c(OC(C)=O)cc(CO)c(c4C6=O)C5=O)c(C=O)c3C2(O)C1

Aglycone:

CCC1CC2CCc3ccc(Cc4c(O)c5c6c(c4O)C(=O)c4c(CO)cc(OC(C)=O)c(c4C6=O)C=Cc4cccc(c4)CC(O)CCC(N)C#CC5)c(C=O)c3C2(O)C1

Sugarmoiety:

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

Other Identifiers

• CNP0418781

AD46463

Formula: C50H49O10N

Smiles:

CCC1CC2CCc3ccc(Cc4c(O)c5c6c(c4O)C(=O)c4c(CO)cc(OC(C)=O)c(c4C6=O)C=Cc4cccc(c4)CC(O)CCC(N)C#CC5)c(C=O)c3C2(O)C1

HBA:	11	RingCount:	8
HBD:	7	FractionCSP3:	0.36
AlogP:	6.0	Num_rotatable_bonds:	6
MolWt:	823.94	Num_heavy_atoms:	61
TPSA:	204.68	NumAromaticRings:	4