Glycoside
...
GD141527

Name:
15-{[5-({5-[(5-amino-6-methyl-4-{1H,8H-pyrrolo[2,3-b]indole-2-carbonyloxy}oxan-2-yl)oxy]-4-hydroxy-4,6-dimethyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-8-ethyl-9-hydroxy-3,6,20-trimethyl-21,23-dioxo-24-azapentacyclo[20.2.1.0¹,⁶.0¹¹,²⁰.0¹⁴,¹⁹]pentacosa-4,12,22(25)-triene-4-carboxylic acid

Formula:
C60H80O14N4

Smiles:
CCC1CC2(C)C=C(C(=O)O)C(C)CC23C=C(C(=O)C2(C)C(C=CC4C(OC5CCC(OC6CC(C)(O)C(OC7CC(OC(=O)c8cc9c([nH]8)[nH]c8ccccc89)C(N)C(C)O7)C(C)O6)C(C)O5)CCCC42)CC1O)C(O)=N3

Aglycone:
CC1OC(O)CC(OC(=O)c2cc3c([nH]2)[nH]c2ccccc23)C1N.CCC1CC2(C)C=C(C(=O)O)C(C)CC23C=C(C(=O)C2(C)C(C=CC4C(OC5CCC(O)C(C)O5)CCCC42)CC1O)C(O)=N3

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

Other Identifiers

Properties
HBA: 18 RingCount: 11
HBD: 8 FractionCSP3: 0.67
AlogP: 8.25 Num_rotatable_bonds: 10
MolWt: 1081.31 Num_heavy_atoms: 78
TPSA: 266.7 NumAromaticRings: 3

Unique Aglycone
AD51442
Formula: C36H51O8N

Smiles:
CCC1CC2(C)C=C(C(=O)O)C(C)CC23C=C(C(=O)C2(C)C(C=CC4C(OC5CCC(O)C(C)O5)CCCC42)CC1O)C(O)=N3
HBA: 9 RingCount: 6
HBD: 4 FractionCSP3: 0.75
AlogP: 5.31 Num_rotatable_bonds: 4
MolWt: 625.8 Num_heavy_atoms: 45
TPSA: 145.88 NumAromaticRings: 0
AD52161
Formula: C17H19O4N3

Smiles:
CC1OC(O)CC(OC(=O)c2cc3c([nH]2)[nH]c2ccccc23)C1N
HBA: 7 RingCount: 4
HBD: 5 FractionCSP3: 0.35
AlogP: 1.63 Num_rotatable_bonds: 2
MolWt: 329.36 Num_heavy_atoms: 24
TPSA: 113.36 NumAromaticRings: 3

Sugarmoiety
SD00693

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