GD137372

Name:

23-[7'-(3-amino-1,3-dihydroxy-2-{[(2-{[3-(2-oxoethyl)cyclohexyl]amino}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:

C69H105O14N9

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CCC3C4(C)C(C5C=CC(c6cnc[nH]6)(C(O)C(CNCCNC6CCCC(CC=O)C6)C(N)O)C6N=C(O)C7(CCCC7)C56)C(O)C(OC5OCC(O)C(O)C5O)C(C)(CO)C4CCC3(C)C1(C)C1Cc3nc[nH]c3NCC12

Aglycone:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CCC3C4(C)C(C5C=CC(c6cnc[nH]6)(C(O)C(CNCCNC6CCCC(CC=O)C6)C(N)O)C6N=C(O)C7(CCCC7)C56)C(O)C(O)C(C)(CO)C4CCC3(C)C1(C)C1Cc3nc[nH]c3NCC12

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0419034

AD55502

Formula: C64H97O10N9

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CCC3C4(C)C(C5C=CC(c6cnc[nH]6)(C(O)C(CNCCNC6CCCC(CC=O)C6)C(N)O)C6N=C(O)C7(CCCC7)C56)C(O)C(O)C(C)(CO)C4CCC3(C)C1(C)C1Cc3nc[nH]c3NCC12

HBA:	19	RingCount:	12
HBD:	15	FractionCSP3:	0.8
AlogP:	5.16	Num_rotatable_bonds:	16
MolWt:	1152.53	Num_heavy_atoms:	83
TPSA:	327.81	NumAromaticRings:	2