Schigrandilactone B
PubChem CID: 44482063
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| Compound Synonyms | Schigrandilactone B, (1R,3S,3'S,5S,7S,8R,10R,14R,16S,19S,21S,22S,23R,26S)-8-(hydroxymethyl)-3',8,19,21-tetramethylspiro(4,9,13,24,25-pentaoxaoctacyclo(14.8.1.11,19.03,5.03,16.07,14.010,14.022,26)hexacosane-23,5'-oxolane)-2,2',12,20-tetrone, (1R,3S,3'S,5S,7S,8R,10R,14R,16S,19S,21S,22S,23R,26S)-8-(hydroxymethyl)-3',8,19,21-tetramethylspiro[4,9,13,24,25-pentaoxaoctacyclo[14.8.1.11,19.03,5.03,16.07,14.010,14.022,26]hexacosane-23,5'-oxolane]-2,2',12,20-tetrone, CHEMBL1078812, (3'S,5R)-hydroxymethyl-3'-tetramethyl-spiro[[?]-5,5'-tetrahydrofuran]-2'-tetrone, (2R,2aS,3S,4'S,4aS,6aS,7aR,10aR,12R,12aS,13aS,14aS,15aR,15bS)-12-(Hydroxymethyl)-3,4',4a,12-tetramethyldecahydro-2aH,3'H,9H-spiro[6a,15a-epoxy-1,8,11,14-tetraoxacyclopenta[c]cyclopropa[g]pentaleno[1',6':4,5,6]cycloocta[1,2-f]azulene-2,2'-furan]-4,5',9,15(3H,4'H)-tetrone |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1R,3S,3'S,5S,7S,8R,10R,14R,16S,19S,21S,22S,23R,26S)-8-(hydroxymethyl)-3',8,19,21-tetramethylspiro[4,9,13,24,25-pentaoxaoctacyclo[14.8.1.11,19.03,5.03,16.07,14.010,14.022,26]hexacosane-23,5'-oxolane]-2,2',12,20-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C29H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BUPVNIVIQIJHNI-HOVTYTAYSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -4.439 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.625 |
| Compound Name | Schigrandilactone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 558.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.337996000000002 |
| Inchi | InChI=1S/C29H34O11/c1-12-9-27(38-21(12)33)18-13(2)20(32)23(3)5-6-25-10-26-14(24(4,11-30)35-15(26)8-17(31)37-26)7-16-28(25,36-16)22(34)29(39-25,40-27)19(18)23/h12-16,18-19,30H,5-11H2,1-4H3/t12-,13-,14-,15+,16-,18-,19-,23-,24-,25-,26+,27-,28+,29+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]3[C@@H](C(=O)[C@@]4([C@H]3[C@@]5(O2)C(=O)[C@@]67[C@@H](O6)C[C@H]8[C@](O[C@H]9[C@]8(C[C@@]7(O5)CC4)OC(=O)C9)(C)CO)C)C)OC1=O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients