GD145437

Name:

23-[7'-(3-amino-3-hydroxypropyl)-7'-(1H-imidazol-4-yl)-2'-oxo-1',2',3'a,4',7',7'a-hexahydrospiro[cyclopentane-1,3'-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:

C62H91O12N7

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CCC3C4(C5CCCC5)C(C5C=CC(CCC(N)O)(c6cnc[nH]6)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(C5CCCC5)C(C5C=CC(CCC(N)O)(c6cnc[nH]6)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

• CNP0095846

AD58377

Formula: C57H83O8N7

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CCC3C4(C5CCCC5)C(C5C=CC(CCC(N)O)(c6cnc[nH]6)C6N=C(O)C7(CCCC7)C56)C(O)C(O)C(C)(CO)C4CCC3(C)C1(C)C1Cc3nc[nH]c3NCC12

HBA:	15	RingCount:	12
HBD:	12	FractionCSP3:	0.79
AlogP:	6.81	Num_rotatable_bonds:	9
MolWt:	994.33	Num_heavy_atoms:	72
TPSA:	266.45	NumAromaticRings:	2