(1S,3R,7R,9R,10S,13R,15S,17R,18S,21S,22R,23R,25S,29R)-22,23-dihydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone
PubChem CID: 102471504
Connections displayed (default: 10).
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| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,3R,7R,9R,10S,13R,15S,17R,18S,21S,22R,23R,25S,29R)-22,23-dihydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C29H36O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | POMDJNGBLRPZKM-FWUWEFNXSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -4.087 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.379 |
| Compound Name | (1S,3R,7R,9R,10S,13R,15S,17R,18S,21S,22R,23R,25S,29R)-22,23-dihydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 576.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.529889000000003 |
| Inchi | InChI=1S/C29H36O12/c1-12-17-19(37-20(12)33)28(36)21-23(2,22(34)25(28,4)35)7-8-26-10-27-14(6-5-13(26)18(32)29(21,40-17)41-26)24(3,11-30)38-15(27)9-16(31)39-27/h12-15,17,19,21,30,35-36H,5-11H2,1-4H3/t12-,13-,14-,15+,17+,19-,21+,23-,24-,25-,26-,27+,28-,29+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@@H]([C@@]3([C@H]4[C@](CC[C@]56C[C@@]78[C@@H](CC[C@H]5C(=O)[C@@]4(O2)O6)[C@](O[C@@H]7CC(=O)O8)(C)CO)(C(=O)[C@]3(C)O)C)O)OC1=O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients