Glycoside
...
GD027457

Name:
None

Formula:
C140H205O32N31S

Smiles:
CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@H](O)C[C@@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](OC(=O)CCC(=O)OC[C@H](OC(=O)CCCCCN(CCCNC(=N)N)CCCNC(=N)N)[C@H](OC(=O)CCCCCN(CCCNC(=N)N)CCCNC(=N)N)[C@H](OC(=O)CCCCCN(CCCNC(=N)N)CCCNC(=N)N)[C@H](COC(=O)CCCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)OC(=O)CCCCCN(CCCNC(=N)N)CCCNC(=N)N)[C@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C

Aglycone:
CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(OC(=O)CCC=O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C.N=C(N)NCCCN(CCCCCC=O)CCCNC(=N)N.N=C(N)NCCCN(CCCCCC=O)CCCNC(=N)N.N=C(N)NCCCN(CCCCCC=O)CCCNC(=N)N.N=C(N)NCCCN(CCCCCC=O)CCCNC(=N)N.O=CCCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1

Sugarmoiety:
OOCC(OO)C(OO)C(OO)C(COO)OO

Other Identifiers

Properties
HBA: 63 RingCount: 11
HBD: 39 FractionCSP3: 0.56
AlogP: 7.06 Num_rotatable_bonds: 90
MolWt: 2866.43 Num_heavy_atoms: 204
TPSA: 1005.12 NumAromaticRings: 5

Unique Aglycone
AD03177
Formula: C51H55O16N

Smiles:
CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(OC(=O)CCC=O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C
HBA: 17 RingCount: 7
HBD: 3 FractionCSP3: 0.45
AlogP: 4.27 Num_rotatable_bonds: 14
MolWt: 937.99 Num_heavy_atoms: 68
TPSA: 244.43 NumAromaticRings: 3
AD03178
Formula: C14H31ON7

Smiles:
N=C(N)NCCCN(CCCCCC=O)CCCNC(=N)N
HBA: 8 RingCount: 0
HBD: 8 FractionCSP3: 0.79
AlogP: -0.21 Num_rotatable_bonds: 14
MolWt: 313.45 Num_heavy_atoms: 22
TPSA: 144.11 NumAromaticRings: 0
AD18047
Formula: C27H24O6N2S

Smiles:
O=CCCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
HBA: 8 RingCount: 4
HBD: 4 FractionCSP3: 0.19
AlogP: 5.01 Num_rotatable_bonds: 9
MolWt: 504.56 Num_heavy_atoms: 36
TPSA: 128.87 NumAromaticRings: 2

Sugarmoiety
SD01429

OOCC(OO)C(OO)C(OO)C(COO)OO