Glycoside
...
GD141412

Name:
2-{4-[1-({[amino(benzylamino)methylidene]amino}methyl)cyclopentyl]-3-hydroxybutyl}-4-(3-{3-[(4-ethyl-1H-imidazol-5-yl)methyl]-4-hydroxyphenyl}prop-2-enoyl)-7,8-dihydroxy-1-[5-hydroxy-4-(hydroxymethyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-4a-yl]-6-{[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3aH,4H,8bH-cyclopenta[b]indole-3a-carboxylic acid

Formula:
C66H80O16N6

Smiles:
CCc1nc[nH]c1Cc1cc(C=CC(=O)N2c3cc(OC4(O)OC(CO)C(O)C(O)C4O)c(O)c(O)c3C3C(C45c6c(O)cccc6CCC4CCCC5CO)C(CCC(O)CC4(CNC(=N)NCc5ccccc5)CCCC4)=CC32C(=O)O)ccc1O

Aglycone:
CCc1nc[nH]c1Cc1cc(C=CC(=O)N2c3cc(O)c(O)c(O)c3C3C(C45c6c(O)cccc6CCC4CCCC5CO)C(CCC(O)CC4(CNC(=N)NCc5ccccc5)CCCC4)=CC32C(=O)O)ccc1O

Sugarmoiety:
OCC1OC(O)(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 22 RingCount: 11
HBD: 16 FractionCSP3: 0.48
AlogP: 5.11 Num_rotatable_bonds: 20
MolWt: 1213.39 Num_heavy_atoms: 88
TPSA: 375.19 NumAromaticRings: 5

Unique Aglycone
AD56973
Formula: C60H70O10N6

Smiles:
CCc1nc[nH]c1Cc1cc(C=CC(=O)N2c3cc(O)c(O)c(O)c3C3C(C45c6c(O)cccc6CCC4CCCC5CO)C(CCC(O)CC4(CNC(=N)NCc5ccccc5)CCCC4)=CC32C(=O)O)ccc1O
HBA: 16 RingCount: 10
HBD: 12 FractionCSP3: 0.43
AlogP: 8.31 Num_rotatable_bonds: 17
MolWt: 1035.25 Num_heavy_atoms: 76
TPSA: 275.81 NumAromaticRings: 5

Sugarmoiety
SD00999

OCC1OC(O)(O)C(O)C(O)C1O