(1S,3R,7R,10S,15S,17S,18R,21S,22R,23R,25S,29R)-18,22,23-trihydroxy-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: 46880614
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1076670 |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,3R,7R,10S,15S,17S,18R,21S,22R,23R,25S,29R)-18,22,23-trihydroxy-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 | -1.3 |
| Molecular Formula | C29H34O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZQOONWLSKQGNJP-UUULOBSYSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -3.859 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.902 |
| Compound Name | (1S,3R,7R,10S,15S,17S,18R,21S,22R,23R,25S,29R)-18,22,23-trihydroxy-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 | 574.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 574.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5896898000000017 |
| Inchi | InChI=1S/C29H34O12/c1-22(2)13-7-6-12-16(31)29-19-23(3,8-9-26(12,41-29)11-27(13)14(38-22)10-15(30)39-27)20(32)25(5,35)28(19,36)18-17(40-29)24(4,34)21(33)37-18/h6,13-14,17-19,34-36H,7-11H2,1-5H3/t13-,14+,17-,18-,19+,23-,24+,25-,26-,27+,28-,29+/m0/s1 |
| Smiles | C[C@]12CC[C@]34C[C@@]56[C@@H](CC=C3C(=O)[C@]7([C@H]1[C@@]([C@@H]8[C@H](O7)[C@@](C(=O)O8)(C)O)([C@@](C2=O)(C)O)O)O4)C(O[C@@H]5CC(=O)O6)(C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Rubriflora (Plant) Rel Props:Source_db:cmaup_ingredients