(1S,3R,7R,10S,13S,14S,15S,17R,18S,19S,21S)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricosan-5-one
PubChem CID: 163036951
Connections displayed (default: 10).
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| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,3R,7R,10S,13S,14S,15S,17R,18S,19S,21S)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricosan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C29H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PUJCPBFCIUPCFY-CYXNTQNISA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -4.217 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.597 |
| Compound Name | (1S,3R,7R,10S,13S,14S,15S,17R,18S,19S,21S)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricosan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 516.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.400912200000003 |
| Inchi | InChI=1S/C29H40O8/c1-14-10-17(34-24(14)32)23-15(2)16-11-20(30)26(5)19-7-6-18-25(3,4)35-21-12-22(31)36-28(18,21)13-27(19,33)8-9-29(16,26)37-23/h10,15-21,23,30,33H,6-9,11-13H2,1-5H3/t15-,16+,17-,18-,19-,20-,21+,23-,26-,27-,28+,29-/m0/s1 |
| Smiles | C[C@H]1[C@H]2C[C@@H]([C@]3([C@@]2(CC[C@]4([C@H]3CC[C@@H]5[C@]6(C4)[C@@H](CC(=O)O6)OC5(C)C)O)O[C@@H]1[C@@H]7C=C(C(=O)O7)C)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients