GD149682

Name:

23-[7-(3-amino-1,3-dihydroxypropyl)-3-(hydroxymethyl)-7-(1H-imidazol-4-yl)-2-oxo-2,3,3a,4,7,7a-hexahydro-1H-indol-4-yl]-22-cyclopentyl-24-hydroxy-15,26-bis(hydroxymethyl)-1,15,26,30-tetramethyl-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:

C59H87O14N7

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CCC3C4(C5CCCC5)C(C5C=CC(c6cnc[nH]6)(C(O)CC(N)O)C6N=C(O)C(CO)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(C5CCCC5)C(C5C=CC(c6cnc[nH]6)(C(O)CC(N)O)C6N=C(O)C(CO)C56)C(O)C(O)C(C)(CO)C4CCC3(C)C1(C)C1Cc3nc[nH]c3NCC12

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0418815

AD59839

Formula: C54H79O10N7

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CCC3C4(C5CCCC5)C(C5C=CC(c6cnc[nH]6)(C(O)CC(N)O)C6N=C(O)C(CO)C56)C(O)C(O)C(C)(CO)C4CCC3(C)C1(C)C1Cc3nc[nH]c3NCC12

HBA:	17	RingCount:	11
HBD:	14	FractionCSP3:	0.78
AlogP:	3.83	Num_rotatable_bonds:	10
MolWt:	986.26	Num_heavy_atoms:	71
TPSA:	306.91	NumAromaticRings:	2