GD150428

Name:

5-({5-[(5-acetyl-5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-15-[9-({5-[(5-acetyl-5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-7-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-1,8,10,10a,12-pentahydroxy-3,4-dimethoxy-11-oxo-10-propyl-6,6a,7,8,9,10,10a,11-octahydrotetracen-2-yl]-7-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6,9,12,14,19-pentahydroxy-16,17-dimethoxy-4-propyl-3-oxapentacyclo[9.8.0.0²,⁸.0⁴,⁹.0¹³,¹⁸]nonadeca-1(11),12,15,18-tetraen-10-one

Formula:

C86H118O37

Smiles:

CCCC1(O)C(OC2CCC(OC3CCC(O)(C(C)=O)C(C)O3)C(C)O2)C(O)C(OC2CC(O)C(O)C(C)O2)C2Cc3cc4c(OC)c(OC)c(C5=C(OC)C(OC)c6c(O)c7c(c(O)c6C5O)C(=O)C5(O)C6C7OC5(CCC)C(OC5CCC(OC7CCC(O)(C(C)=O)C(C)O7)C(C)O5)C(O)C6OC5CC(O)C(O)C(C)O5)c(O)c4c(O)c3C(=O)C21O

Aglycone:

CCCC1(O)C(OC2CCC(OC3CCC(O)(C(C)=O)C(C)O3)C(C)O2)C(O)C(O)C2Cc3cc4c(OC)c(OC)c(C5=C(OC)C(OC)c6c(O)c7c(c(O)c6C5O)C(=O)C5(O)C6C7OC5(CCC)C(OC5CCC(OC7CCC(O)(C(C)=O)C(C)O7)C(C)O5)C(O)C6O)c(O)c4c(O)c3C(=O)C21O

Sugarmoiety:

CC1OC(O)CC(O)C1O.CC1OC(O)CC(O)C1O

Other Identifiers

• CNP0043800

AD60091

Formula: C74H98O31

Smiles:

CCCC1(O)C(OC2CCC(OC3CCC(O)(C(C)=O)C(C)O3)C(C)O2)C(O)C(O)C2Cc3cc4c(OC)c(OC)c(C5=C(OC)C(OC)c6c(O)c7c(c(O)c6C5O)C(=O)C5(O)C6C7OC5(CCC)C(OC5CCC(OC7CCC(O)(C(C)=O)C(C)O7)C(C)O5)C(O)C6O)c(O)c4c(O)c3C(=O)C21O

HBA:	31	RingCount:	13
HBD:	14	FractionCSP3:	0.7
AlogP:	2.99	Num_rotatable_bonds:	19
MolWt:	1483.57	Num_heavy_atoms:	105
TPSA:	471.49	NumAromaticRings:	3