GD158014

Name:

30-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)butyl]-38-cyclopentyl-34-hydroxy-15,36-bis(hydroxymethyl)-15,36,40-trimethyl-28-oxo-35-[(3,4,5-trihydroxyoxan-2-yl)oxy]-5,7,9,29-tetraazaundecacyclo[30.8.4.2³⁷,⁴⁰.0¹,¹⁸.0²,¹¹.0⁴,⁸.0¹²,¹⁷.0²⁰,³⁹.0²³,²⁷.0²⁷,³¹.0³³,³⁸]hexatetraconta-4(8),6,18-trien-21,43-diyne-12-carboxylic acid

Formula:

C65H89O12N7

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CC3C#CC4CCCC45C(O)=NC(C(CCC(N)O)c4cnc[nH]4)C5C4C#CCCC1(C1Cc5nc[nH]c5NCC12)C1(C)CCC2C(C)(CO)C(OC5OCC(O)C(O)C5O)C(O)C4C2(C2CCCC2)C31

Aglycone:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CC3C#CC4CCCC45C(O)=NC(C(CCC(N)O)c4cnc[nH]4)C5C4C#CCCC1(C1Cc5nc[nH]c5NCC12)C1(C)CCC2C(C)(CO)C(O)C(O)C4C2(C2CCCC2)C31

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0302526

AD62402

Formula: C60H81O8N7

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CC3C#CC4CCCC45C(O)=NC(C(CCC(N)O)c4cnc[nH]4)C5C4C#CCCC1(C1Cc5nc[nH]c5NCC12)C1(C)CCC2C(C)(CO)C(O)C(O)C4C2(C2CCCC2)C31

HBA:	15	RingCount:	13
HBD:	12	FractionCSP3:	0.77
AlogP:	6.33	Num_rotatable_bonds:	9
MolWt:	1028.35	Num_heavy_atoms:	75
TPSA:	266.45	NumAromaticRings:	2