Glycoside
GD129439
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-({9-formyl-9b-hydroxy-1H,2H,3H,3aH,4H,5H,9bH-cyclopenta[a]naphthalen-8-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),5,7,11,13,15,25(29),26-decaen-18-yn-5-yl acetateFormula:
C68H78O15N4Smiles:
CC(=O)Oc1cc(CO)c2c3c1C=Cc1cccc(c1)CC(O)CCC(N)C#CCc1c(OC4OC(C5CCCC5)C(O)C(O)(O)C4OCC4CC5(CCCCC5)NC(=N)N4)c(Cc4ccc5c(c4C=O)C4(O)CCCC4CC5)c(O)c(c1C3=O)C2=OAglycone:
C1CCCC1.CC(=O)Oc1cc(CO)c2c3c1C=Cc1cccc(c1)CC(O)CCC(N)C#CCc1c(O)c(Cc4ccc5c(c4C=O)C4(O)CCCC4CC5)c(O)c(c1C3=O)C2=O.N=C1NC(CO)CC2(CCCCC2)N1Sugarmoiety:
OC1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 12 |
| HBD: | 12 | FractionCSP3: | 0.51 |
| AlogP: | 5.97 | Num_rotatable_bonds: | 11 |
| MolWt: | 1191.38 | Num_heavy_atoms: | 87 |
| TPSA: | 320.74 | 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 |
AD48709
Formula: C48H45O10N
Smiles:
CC(=O)Oc1cc(CO)c2c3c1C=Cc1cccc(c1)CC(O)CCC(N)C#CCc1c(O)c(Cc4ccc5c(c4C=O)C4(O)CCCC4CC5)c(O)c(c1C3=O)C2=O| HBA: | 11 | RingCount: | 8 |
| HBD: | 7 | FractionCSP3: | 0.33 |
| AlogP: | 5.37 | Num_rotatable_bonds: | 5 |
| MolWt: | 795.88 | Num_heavy_atoms: | 59 |
| TPSA: | 204.68 | NumAromaticRings: | 4 |
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 |
