Glycoside
...
GD135602

Name:
12-[7'-(3-amino-3-hydroxypropyl)-7'-(1H-imidazol-4-yl)-2'-oxo-1',2',3'a,4',7',7'a-hexahydrospiro[cyclopentane-1,3'-indol]-4'-yl]-11-hydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Formula:
C53H80O12N4

Smiles:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(C6C=CC(CCC(N)O)(c7cnc[nH]7)C7N=C(O)C8(CCCC8)C67)C(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1

Aglycone:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(C6C=CC(CCC(N)O)(c7cnc[nH]7)C7N=C(O)C8(CCCC8)C67)C(O)C(O)C(C)(CO)C5CCC43C)C2C1

Sugarmoiety:
OC1COC(O)C(O)C1O

Other Identifiers

Properties
HBA: 16 RingCount: 10
HBD: 12 FractionCSP3: 0.83
AlogP: 4.26 Num_rotatable_bonds: 10
MolWt: 965.24 Num_heavy_atoms: 69
TPSA: 284.66 NumAromaticRings: 1

Unique Aglycone
AD54831
Formula: C48H72O8N4

Smiles:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(C6C=CC(CCC(N)O)(c7cnc[nH]7)C7N=C(O)C8(CCCC8)C67)C(O)C(O)C(C)(CO)C5CCC43C)C2C1
HBA: 12 RingCount: 9
HBD: 10 FractionCSP3: 0.81
AlogP: 5.8 Num_rotatable_bonds: 8
MolWt: 833.12 Num_heavy_atoms: 60
TPSA: 225.74 NumAromaticRings: 1

Sugarmoiety
SD00050

OC1COC(O)C(O)C1O