(1S,3R,7R,9R,10S,13S,15S,17R,18S,21S,22R,23R,25S,29R)-13,22,23-trihydroxy-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: 102471503
Connections displayed (default: 10).
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| Topological Polar Surface Area | 195.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,3R,7R,9R,10S,13S,15S,17R,18S,21S,22R,23R,25S,29R)-13,22,23-trihydroxy-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 | -2.1 |
| Molecular Formula | C29H36O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ITOJIQSQGZOFLO-WVSBEZPDSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -3.832 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.146 |
| Compound Name | (1S,3R,7R,9R,10S,13S,15S,17R,18S,21S,22R,23R,25S,29R)-13,22,23-trihydroxy-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 | 592.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.216 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 592.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.150282800000002 |
| Inchi | InChI=1S/C29H36O13/c1-12-16-17(38-18(12)32)28(37)19-22(2,20(33)24(28,4)35)7-8-25-10-26-13(23(3,11-30)39-14(26)9-15(31)40-26)5-6-27(25,36)21(34)29(19,41-16)42-25/h12-14,16-17,19,30,35-37H,5-11H2,1-4H3/t12-,13-,14+,16+,17-,19+,22-,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@]5(C(=O)[C@@]4(O2)O6)O)[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