Glycoside
GD130124
Name:
20-amino-15-{[3-({2-amino-1,3-diazaspiro[5.5]undec-2-en-4-yl}methoxy)-6-cyclopentyl-4,4,5-trihydroxyoxan-2-yl]oxy}-14-({4-formyl-4b-hydroxy-6-[(methylamino)methyl]-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yl}methyl)-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxopentacyclo[23.3.1.1â¸,¹².0â´,â¹.0¹¹,¹â¶]triaconta-1(28),2,4(9),5,7,11(16),12,14,25(29),26-decaen-18-yn-5-yl acetateFormula:
C71H85O15N5Smiles:
CNCC1CCC2CCc3ccc(Cc4c(O)c5c6c(c4OC4OC(C7CCCC7)C(O)C(O)(O)C4OCC4CC7(CCCCC7)NC(=N)N4)CC#CC(N)CCC(O)Cc4cccc(c4)C=Cc4c(OC(C)=O)cc(CO)c(c4C6=O)C5=O)c(C=O)c3C2(O)C1Aglycone:
C1CCCC1.CNCC1CCC2CCc3ccc(Cc4c(O)c5c6c(c4O)C(=O)c4c(CO)cc(OC(C)=O)c(c4C6=O)C=Cc4cccc(c4)CC(O)CCC(N)C#CC5)c(C=O)c3C2(O)C1.N=C1NC(CO)CC2(CCCCC2)N1Sugarmoiety:
OC1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 12 |
| HBD: | 13 | FractionCSP3: | 0.54 |
| AlogP: | 5.81 | Num_rotatable_bonds: | 13 |
| MolWt: | 1248.48 | Num_heavy_atoms: | 91 |
| TPSA: | 332.77 | NumAromaticRings: | 4 |
Unique Aglycone
AD45286
Formula: C5H10
Smiles:
C1CCCC1| HBA: | 0 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 1.0 |
| AlogP: | 1.95 | Num_rotatable_bonds: | 0 |
| MolWt: | 70.14 | Num_heavy_atoms: | 5 |
| TPSA: | 0.0 | NumAromaticRings: | 0 |
AD49555
Formula: C10H19ON3
Smiles:
N=C1NC(CO)CC2(CCCCC2)N1| HBA: | 4 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.9 |
| AlogP: | 0.57 | Num_rotatable_bonds: | 1 |
| MolWt: | 197.28 | Num_heavy_atoms: | 14 |
| TPSA: | 68.14 | NumAromaticRings: | 0 |
AD51199
Formula: C51H52O10N2
Smiles:
CNCC1CCC2CCc3ccc(Cc4c(O)c5c6c(c4O)C(=O)c4c(CO)cc(OC(C)=O)c(c4C6=O)C=Cc4cccc(c4)CC(O)CCC(N)C#CC5)c(C=O)c3C2(O)C1| HBA: | 12 | RingCount: | 8 |
| HBD: | 8 | FractionCSP3: | 0.37 |
| AlogP: | 5.2 | Num_rotatable_bonds: | 7 |
| MolWt: | 852.98 | Num_heavy_atoms: | 63 |
| TPSA: | 216.71 | NumAromaticRings: | 4 |
