(1S,3R,7R,10S,15S,17R,18S,21R,22S,23S,25S,29S)-23-hydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone
PubChem CID: 162896145
Connections displayed (default: 10).
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| Topological Polar Surface Area | 135.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,3R,7R,10S,15S,17R,18S,21R,22S,23S,25S,29S)-23-hydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C29H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OQVDYQZQKJDATC-BDYPLUQGSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -4.586 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.452 |
| Compound Name | (1S,3R,7R,10S,15S,17R,18S,21R,22S,23S,25S,29S)-23-hydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 542.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.645002200000002 |
| Inchi | InChI=1S/C29H34O10/c1-12-18-19(35-22(12)32)17-20-25(4,23(33)26(17,5)34)8-9-27-11-28-14(24(2,3)36-15(28)10-16(30)37-28)7-6-13(27)21(31)29(20,38-18)39-27/h6,12,14-15,17-20,34H,7-11H2,1-5H3/t12-,14-,15+,17+,18+,19+,20-,25-,26-,27-,28+,29-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@@H]([C@@H]3[C@H]4[C@](CC[C@]56C[C@@]78[C@@H](CC=C5C(=O)[C@@]4(O2)O6)C(O[C@@H]7CC(=O)O8)(C)C)(C(=O)[C@@]3(C)O)C)OC1=O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Neglecta (Plant) Rel Props:Source_db:cmaup_ingredients