[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,10aR)-5-hydroxy-1,4a-dimethyl-7-propan-2-yl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID: 145955546
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| Compound Synonyms | CHEMBL4169256 |
|---|---|
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,10aR)-5-hydroxy-1,4a-dimethyl-7-propan-2-yl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C32H48O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FSAPITIDIPECSN-KWKMDYLHSA-N |
| Fcsp3 | 0.78125 |
| Logs | -3.401 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.556 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,10aR)-5-hydroxy-1,4a-dimethyl-7-propan-2-yl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 656.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 656.304 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 656.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.280298139130438 |
| Inchi | InChI=1S/C32H48O14/c1-13(2)15-10-14-6-7-18-31(3,19(14)22(37)27(15)45-28-25(40)23(38)20(35)16(11-33)43-28)8-5-9-32(18,4)30(42)46-29-26(41)24(39)21(36)17(12-34)44-29/h10,13,16-18,20-21,23-26,28-29,33-41H,5-9,11-12H2,1-4H3/t16-,17-,18-,20-,21-,23+,24+,25-,26-,28+,29+,31+,32+/m1/s1 |
| Smiles | CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clerodendrum Trichotomum (Plant) Rel Props:Source_db:cmaup_ingredients