GD139211

Name:

23-{7'-[3-amino-1,3-dihydroxy-2-({[2-(N'-methylcarbamimidamido)ethyl]amino}methyl)propyl]-7'-(1H-imidazol-4-yl)-2'-oxo-1',2',3'a,4',7',7'a-hexahydrospiro[cyclopentane-1,3'-indol]-4'-yl}-24-hydroxy-15,26-bis(hydroxymethyl)-1,15,22,26,30-pentamethyl-25-[(3,4,5-trihydroxyoxan-2-yl)oxy]-5,7,9-triazaheptacyclo[16.12.0.0²,¹¹.0⁴,⁸.0¹²,¹⁷.0²¹,³⁰.0²²,²⁷]triaconta-4(8),6,18-triene-12-carboxylic acid

Formula:

C63H97O13N11

Smiles:

CNC(=N)NCCNCC(C(N)O)C(O)C1(c2cnc[nH]2)C=CC(C2C(O)C(OC3OCC(O)C(O)C3O)C(C)(CO)C3CCC4(C)C(CC=C5C6CC(C)(CO)CCC6(C(=O)O)C6CNc7[nH]cnc7CC6C54C)C23C)C2C1N=C(O)C21CCCC1

Aglycone:

CNC(=N)NCCNCC(C(N)O)C(O)C1(c2cnc[nH]2)C=CC(C2C(O)C(O)C(C)(CO)C3CCC4(C)C(CC=C5C6CC(C)(CO)CCC6(C(=O)O)C6CNc7[nH]cnc7CC6C54C)C23C)C2C1N=C(O)C21CCCC1

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0419860

AD56132

Formula: C58H89O9N11

Smiles:

CNC(=N)NCCNCC(C(N)O)C(O)C1(c2cnc[nH]2)C=CC(C2C(O)C(O)C(C)(CO)C3CCC4(C)C(CC=C5C6CC(C)(CO)CCC6(C(=O)O)C6CNc7[nH]cnc7CC6C54C)C23C)C2C1N=C(O)C21CCCC1

HBA:	20	RingCount:	11
HBD:	17	FractionCSP3:	0.78
AlogP:	3.17	Num_rotatable_bonds:	13
MolWt:	1084.42	Num_heavy_atoms:	78
TPSA:	346.62	NumAromaticRings:	2