[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-2-[(3S,6'R,7'S,8'aS)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
PubChem CID: 155563689
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| Compound Synonyms | CHEMBL4574595 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 959.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-2-[(3S,6'R,7'S,8'aS)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C27H34N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BBUOHZFHYRHXQC-BPSJBMRHSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -2.966 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.25 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-2-[(3S,6'R,7'S,8'aS)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.226 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 530.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9419009052631595 |
| Inchi | InChI=1S/C27H34N2O9/c1-3-14-11-29-9-8-27(17-6-4-5-7-18(17)28-26(27)35)20(29)10-15(14)16(13-36-2)24(34)38-25-23(33)22(32)21(31)19(12-30)37-25/h3-7,13-15,19-23,25,30-33H,1,8-12H2,2H3,(H,28,35)/b16-13-/t14-,15-,19+,20-,21+,22-,23+,25-,27-/m0/s1 |
| Smiles | CO/C=C(/[C@H]1C[C@H]2[C@]3(CCN2C[C@@H]1C=C)C4=CC=CC=C4NC3=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 | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients