GD155089

Name:

20-amino-15-[(3-{2-[(diaminomethylidene)amino]ethoxy}-4,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-14-({3'-formyl-1'-hydroxy-13'-[(methylamino)methyl]spiro[oxane-4,9'-tetracyclo[6.6.2.0²,⁷.0¹¹,¹⁵]hexadecane]-2'(7'),3',5'-trien-4'-yl}methyl)-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxopentacyclo[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:

C66H77O16N5

Smiles:

CNCC1CC2CC3(CCOCC3)C3CC2C(O)(C1)c1c3ccc(Cc2c(O)c3c4c(c2OC2OC(C)C(O)C(O)(O)C2OCCNC(=N)N)CC#CC(N)CCC(O)Cc2cccc(c2)C=Cc2c(OC(C)=O)cc(CO)c(c2C4=O)C3=O)c1C=O

Aglycone:

CNCC1CC2CC3(CCOCC3)C3CC2C(O)(C1)c1c3ccc(Cc2c(O)c3c4c(c2O)C(=O)c2c(CO)cc(OC(C)=O)c(c2C4=O)C=Cc2cccc(c2)CC(O)CCC(N)C#CC3)c1C=O.N=C(N)NCCO

Sugarmoiety:

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

Other Identifiers

• CNP0115943

AD44928

Formula: C3H9ON3

Smiles:

N=C(N)NCCO

HBA:	4	RingCount:	0
HBD:	5	FractionCSP3:	0.67
AlogP:	-1.54	Num_rotatable_bonds:	2
MolWt:	103.12	Num_heavy_atoms:	7
TPSA:	82.13	NumAromaticRings:	0

AD61544

Formula: C57H60O11N2

Smiles:

CNCC1CC2CC3(CCOCC3)C3CC2C(O)(C1)c1c3ccc(Cc2c(O)c3c4c(c2O)C(=O)c2c(CO)cc(OC(C)=O)c(c2C4=O)C=Cc2cccc(c2)CC(O)CCC(N)C#CC3)c1C=O

HBA:	13	RingCount:	10
HBD:	8	FractionCSP3:	0.44
AlogP:	6.17	Num_rotatable_bonds:	7
MolWt:	949.11	Num_heavy_atoms:	70
TPSA:	225.94	NumAromaticRings:	4