GD119256

Name:

24-[7'-(3-amino-1,3-dihydroxypropyl)-7'-(1H-imidazol-4-yl)-2'-oxo-1',2',3'a,4',7',7'a-hexahydrospiro[cyclopentane-1,3'-indol]-4'-yl]-23-cyclopentyl-25-hydroxy-16,27-bis(hydroxymethyl)-2,16,27-trimethyl-26-[(3,4,5-trihydroxyoxan-2-yl)oxy]-6,8,10-triazaoctacyclo[19.9.3.0¹,²².0²,¹⁹.0³,¹².0⁵,⁹.0¹³,¹⁸.0²³,²⁸]tritriaconta-5(9),7,19-triene-13-carboxylic acid

Formula:

C64H93O13N7

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CC3CCCC4(CCC5C(C)(CO)C(OC6OCC(O)C(O)C6O)C(O)C(C6C=CC(c7cnc[nH]7)(C(O)CC(N)O)C7N=C(O)C8(CCCC8)C67)C5(C5CCCC5)C34)C1(C)C1Cc3nc[nH]c3NCC12

Aglycone:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CC3CCCC4(CCC5C(C)(CO)C(O)C(O)C(C6C=CC(c7cnc[nH]7)(C(O)CC(N)O)C7N=C(O)C8(CCCC8)C67)C5(C5CCCC5)C34)C1(C)C1Cc3nc[nH]c3NCC12

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0378248

AD47745

Formula: C59H85O9N7

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CC3CCCC4(CCC5C(C)(CO)C(O)C(O)C(C6C=CC(c7cnc[nH]7)(C(O)CC(N)O)C7N=C(O)C8(CCCC8)C67)C5(C5CCCC5)C34)C1(C)C1Cc3nc[nH]c3NCC12

HBA:	16	RingCount:	13
HBD:	13	FractionCSP3:	0.8
AlogP:	6.17	Num_rotatable_bonds:	9
MolWt:	1036.37	Num_heavy_atoms:	75
TPSA:	286.68	NumAromaticRings:	2