Glycoside
...
GD030568

Name:
caniferolide b

Formula:
C77H122O28

Smiles:
CC[C@H](O[C@@H]1C[C@@](C)(O)[C@H](O[C@@H]2CC[C@H](OC(=O)[C@H](C)[C@H](O)c3ccc4c(c3)C(=O)C=C(C)C4=O)[C@H](C)O2)[C@H](C)O1)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H]1OC(=O)C=C[C@H](C)[C@H](O)C[C@H](O)CCC[C@H](O)CC[C@H](C)[C@H](O)C(=O)[C@]2(O)O[C@@H](C[C@H](O)[C@H]2O)C[C@H](O)C[C@H](O)C[C@H](O)CCC[C@H](O)[C@@H]2O[C@H]2[C@H]1C

Aglycone:
CC1=CC(=O)c2cc(C(O)C(C)C(=O)OC3CCC(O)OC3C)ccc2C1=O.CCC(O)C(C)C(O)C(C)C(O)C(C)C1OC(=O)C=CC(C)C(O)CC(O)CCCC(O)CCC(C)C(O)C(=O)C2(O)OC(CC(O)CC(O)CC(O)CCCC(O)C3OC3C1C)CC(O)C2O

Sugarmoiety:
CC1OC(O)CC(C)(O)C1O

Other Identifiers

Properties
HBA: 28 RingCount: 7
HBD: 15 FractionCSP3: 0.81
AlogP: 3.31 Num_rotatable_bonds: 15
MolWt: 1495.8 Num_heavy_atoms: 105
TPSA: 465.94 NumAromaticRings: 1

Unique Aglycone
AD19775
Formula: C21H24O7

Smiles:
CC1=CC(=O)c2cc(C(O)C(C)C(=O)OC3CCC(O)OC3C)ccc2C1=O
HBA: 7 RingCount: 3
HBD: 2 FractionCSP3: 0.48
AlogP: 2.11 Num_rotatable_bonds: 4
MolWt: 388.42 Num_heavy_atoms: 28
TPSA: 110.13 NumAromaticRings: 1
AD19776
Formula: C49H88O19

Smiles:
CCC(O)C(C)C(O)C(C)C(O)C(C)C1OC(=O)C=CC(C)C(O)CC(O)CCCC(O)CCC(C)C(O)C(=O)C2(O)OC(CC(O)CC(O)CC(O)CCCC(O)C3OC3C1C)CC(O)C2O
HBA: 19 RingCount: 3
HBD: 14 FractionCSP3: 0.92
AlogP: -0.12 Num_rotatable_bonds: 7
MolWt: 981.22 Num_heavy_atoms: 68
TPSA: 348.35 NumAromaticRings: 0

Sugarmoiety
SD00693

CC1OC(O)CC(C)(O)C1O