Glycoside
...
GD021864

Name:
None

Formula:
C66H82O22N3S2I

Smiles:
CCN[C@@H]1CO[C@H](O[C@H]2[C@H](OC[C@@]34C#CC=CC#C[C@@H]5N(C(=O)OCCS(=O)(=O)c6ccccc6)c6ccccc6[C@]36O[C@@]56CCC4)O[C@@H](C)[C@@H](NO[C@@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@H](C)[C@H](O)[C@H](OC)[C@H]5O)c(OC)c4OC)[C@H](C)O3)[C@H]2O)C[C@H]1OC

Aglycone:
CCNC1COC(O)CC1OC.COc1c(O)c(I)c(C)c(C(=O)SC2C(O)CC(ON)OC2C)c1OC.O=C(OCCS(=O)(=O)c1ccccc1)N1c2ccccc2C23OC24CCCC3(CO)C#CC=CC#CC14

Sugarmoiety:
CC1OC(O)C(O)C(O)C1O.COC1C(O)C(C)OC(O)C1O

Other Identifiers

Properties
HBA: 25 RingCount: 11
HBD: 6 FractionCSP3: 0.61
AlogP: 4.56 Num_rotatable_bonds: 22
MolWt: 1460.42 Num_heavy_atoms: 94
TPSA: 309.02 NumAromaticRings: 3

Unique Aglycone
AD01087
Formula: C8H17O3N

Smiles:
CCNC1COC(O)CC1OC
HBA: 4 RingCount: 1
HBD: 2 FractionCSP3: 1.0
AlogP: -0.28 Num_rotatable_bonds: 3
MolWt: 175.23 Num_heavy_atoms: 12
TPSA: 50.72 NumAromaticRings: 0
AD01089
Formula: C16H22O7NSI

Smiles:
COc1c(O)c(I)c(C)c(C(=O)SC2C(O)CC(ON)OC2C)c1OC
HBA: 8 RingCount: 2
HBD: 4 FractionCSP3: 0.56
AlogP: 1.95 Num_rotatable_bonds: 5
MolWt: 499.32 Num_heavy_atoms: 26
TPSA: 120.47 NumAromaticRings: 1
AD14883
Formula: C29H25O6NS

Smiles:
O=C(OCCS(=O)(=O)c1ccccc1)N1c2ccccc2C23OC24CCCC3(CO)C#CC=CC#CC14
HBA: 7 RingCount: 6
HBD: 1 FractionCSP3: 0.34
AlogP: 3.19 Num_rotatable_bonds: 5
MolWt: 515.59 Num_heavy_atoms: 37
TPSA: 96.44 NumAromaticRings: 2

Sugarmoiety
SD00307

CC1OC(O)C(O)C(O)C1O.COC1C(O)C(C)OC(O)C1O