Glycoside
...
GD127077

Name:
15-{[5-({5-[(5-amino-4-{5-chloro-1H,8H-pyrrolo[2,3-b]indole-2-carbonyloxy}-6-methyloxan-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:
C61H79O14N4Cl

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]c8ccc(Cl)cc89)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]c2ccc(Cl)cc23)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: 8.91 Num_rotatable_bonds: 10
MolWt: 1115.76 Num_heavy_atoms: 79
TPSA: 266.7 NumAromaticRings: 3

Unique Aglycone
AD51141
Formula: C18H18O4N3Cl

Smiles:
CC1OC(O)CC(OC(=O)c2cc3c([nH]2)[nH]c2ccc(Cl)cc23)C1N
HBA: 7 RingCount: 4
HBD: 5 FractionCSP3: 0.35
AlogP: 2.28 Num_rotatable_bonds: 2
MolWt: 363.8 Num_heavy_atoms: 25
TPSA: 113.36 NumAromaticRings: 3
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

Sugarmoiety
SD00693

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