GD139210

Name:

22-amino-5,63-dichloro-64-({3,4-dihydroxy-2-[(1-hydroxydeca-3,6-dien-1-ylidene)amino]-5-(hydroxymethyl)cyclohexyl}oxy)-2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-21,26,31,35,38,44,49,54,56,59-decahydroxy-47-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2³,⁶.2¹⁴,¹⁷.2¹⁹,³⁴.1⁸,¹².1²³,²⁷.1²⁹,³³.1⁴¹,⁴⁵.0¹⁰,³⁷.0⁴⁶,⁵¹]hexahexaconta-5,8(64),9,11,14,16,20,23,25,27(61),29(60),30,32,35,38,41,43,45(57),46(51),47,49,53,55,58,62,65-hexacosaene-52-carboxylic acid

Formula:

C91H97O32N9Cl2

Smiles:

CCCC=CCC=CCC(O)=NC1C(Oc2c3cc4cc2Oc2ccc(cc2Cl)CC2N=C(O)C(N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)C(N=C2O)C(O)=NC4C(O)=NC2C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)cc(OC5OC(CO)C(O)C(O)C5O)c4-c4cc2ccc4O)C(OC2OC(CO)C(O)C(O)C2N=C(C)O)C2C=CC(=C(Cl)C2)O3)CC(CO)C(O)C1O

Aglycone:

CCCC=CCC=CCC(O)=NC1C(Oc2c3cc4cc2Oc2ccc(cc2Cl)CC2N=C(O)C(N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)C(N=C2O)C(O)=NC4C(O)=NC2C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)cc(O)c4-c4cc2ccc4O)C(O)C2C=CC(=C(Cl)C2)O3)CC(CO)C(O)C1O

Sugarmoiety:

CC(O)=NC1C(O)OC(CO)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0288912

AD56131

Formula: C77H74O22N8Cl2

Smiles:

CCCC=CCC=CCC(O)=NC1C(Oc2c3cc4cc2Oc2ccc(cc2Cl)CC2N=C(O)C(N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)C(N=C2O)C(O)=NC4C(O)=NC2C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)cc(O)c4-c4cc2ccc4O)C(O)C2C=CC(=C(Cl)C2)O3)CC(CO)C(O)C1O

HBA:	30	RingCount:	14
HBD:	19	FractionCSP3:	0.31
AlogP:	11.11	Num_rotatable_bonds:	11
MolWt:	1510.36	Num_heavy_atoms:	107
TPSA:	510.44	NumAromaticRings:	6