Glycoside
...
GD009525

Name:
(6-{[7-(acetyloxy)-1-(4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl)-3a,3b,6,6,9a-pentamethyl-2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate

Formula:
C41H68O12

Smiles:
COC(C)(C)[C@H](O)[C@H](O)C[C@H](C)C1=C2CC[C@@H]3[C@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]4C[C@H](OC4OC(COC(C)=O)C(O)C(O)C4O)[C@@]3(C)[C@@]2(C)CC1

Aglycone:
COC(C)(C)C(O)C(O)CC(C)C1=C2CCC3C4(C)CCC(OC(C)=O)C(C)(C)C4CC(O)C3(C)C2(C)CC1.COC(C)=O

Sugarmoiety:
OC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 12 RingCount: 5
HBD: 5 FractionCSP3: 0.9
AlogP: 4.21 Num_rotatable_bonds: 11
MolWt: 752.98 Num_heavy_atoms: 53
TPSA: 181.44 NumAromaticRings: 0

Unique Aglycone
AD00017
Formula: C3H6O2

Smiles:
COC(C)=O
HBA: 2 RingCount: 0
HBD: 0 FractionCSP3: 0.67
AlogP: 0.18 Num_rotatable_bonds: 0
MolWt: 74.08 Num_heavy_atoms: 5
TPSA: 26.3 NumAromaticRings: 0
AD07462
Formula: C33H56O6

Smiles:
COC(C)(C)C(O)C(O)CC(C)C1=C2CCC3C4(C)CCC(OC(C)=O)C(C)(C)C4CC(O)C3(C)C2(C)CC1
HBA: 6 RingCount: 4
HBD: 3 FractionCSP3: 0.91
AlogP: 5.81 Num_rotatable_bonds: 7
MolWt: 548.81 Num_heavy_atoms: 39
TPSA: 96.22 NumAromaticRings: 0

Sugarmoiety
SD00017

OC1OC(O)C(O)C(O)C1O