Glycoside
...
GD128029

Name:
2-[1-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl)-1-(hexa-1,3,5-triyn-1-yloxy)ethoxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Formula:
C54H82O25

Smiles:
C#CC#CC#COC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)CC12C

Aglycone:
C#CC#CC#COC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C

Sugarmoiety:
OCC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1O.OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 25 RingCount: 8
HBD: 16 FractionCSP3: 0.89
AlogP: -5.41 Num_rotatable_bonds: 14
MolWt: 1131.23 Num_heavy_atoms: 79
TPSA: 406.75 NumAromaticRings: 0

Unique Aglycone
AD51864
Formula: C30H42O5

Smiles:
C#CC#CC#COC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C
HBA: 5 RingCount: 4
HBD: 4 FractionCSP3: 0.8
AlogP: 3.3 Num_rotatable_bonds: 2
MolWt: 482.66 Num_heavy_atoms: 35
TPSA: 90.15 NumAromaticRings: 0

Sugarmoiety
SD02210

OCC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1O.OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O