(3R,3'S,4'R,4'aS,5'aR)-3'-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4'-ethenyl-6-hydroxyspiro[1H-indole-3,6'-4,4a,5,5a,7,8-hexahydro-3H-pyrano[3,4-f]indolizine]-2,10'-dione
PubChem CID: 155566171
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| Compound Synonyms | CHEMBL4584125 |
|---|---|
| Topological Polar Surface Area | 257.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (3R,3'S,4'R,4'aS,5'aR)-3'-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4'-ethenyl-6-hydroxyspiro[1H-indole-3,6'-4,4a,5,5a,7,8-hexahydro-3H-pyrano[3,4-f]indolizine]-2,10'-dione |
| Prediction Hob | 0.0 |
| Xlogp | -2.7 |
| Molecular Formula | C32H40N2O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | STRRAXOFQONVRF-YHQAKWCRSA-N |
| Fcsp3 | 0.625 |
| Logs | -2.228 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.365 |
| Compound Name | (3R,3'S,4'R,4'aS,5'aR)-3'-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4'-ethenyl-6-hydroxyspiro[1H-indole-3,6'-4,4a,5,5a,7,8-hexahydro-3H-pyrano[3,4-f]indolizine]-2,10'-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 692.243 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 692.243 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 692.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2889724448979605 |
| Inchi | InChI=1S/C32H40N2O15/c1-2-13-14-8-20-32(16-4-3-12(37)7-17(16)33-31(32)44)5-6-34(20)27(43)15(14)11-45-28(13)49-30-26(24(41)22(39)19(10-36)47-30)48-29-25(42)23(40)21(38)18(9-35)46-29/h2-4,7,11,13-14,18-26,28-30,35-42H,1,5-6,8-10H2,(H,33,44)/t13-,14+,18-,19-,20-,21-,22-,23+,24+,25-,26-,28+,29+,30+,32-/m1/s1 |
| Smiles | C=C[C@@H]1[C@@H]2C[C@@H]3[C@@]4(CCN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C7=C(C=C(C=C7)O)NC4=O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients