Glycoside
...
GD030574

Name:
2-(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9a,11a-dimethyl-2-oxo-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl)-6-methyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-3-one

Formula:
C45H72O18

Smiles:
C[C@@H](CCC(=O)[C@@H](C)C1C(=O)C[C@@H]2[C@@H]3CC=C4C[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)CC[C@@]4(C)[C@H]3CC[C@]12C)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

Aglycone:
CC(CO)CCC(=O)C(C)C1C(=O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C

Sugarmoiety:
CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 18 RingCount: 7
HBD: 10 FractionCSP3: 0.91
AlogP: -0.78 Num_rotatable_bonds: 14
MolWt: 901.05 Num_heavy_atoms: 63
TPSA: 291.82 NumAromaticRings: 0

Unique Aglycone
AD01405
Formula: C27H42O4

Smiles:
CC(CO)CCC(=O)C(C)C1C(=O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C
HBA: 4 RingCount: 4
HBD: 2 FractionCSP3: 0.85
AlogP: 4.72 Num_rotatable_bonds: 6
MolWt: 430.63 Num_heavy_atoms: 31
TPSA: 74.6 NumAromaticRings: 0

Sugarmoiety
SD00525

CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O