(1S,3R,7R,10S,13R,14R,17R,18R)-1,14-dihydroxy-17-[(1R,2R)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icosan-5-one
PubChem CID: 102395574
Connections displayed (default: 10).
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| Topological Polar Surface Area | 123.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,3R,7R,10S,13R,14R,17R,18R)-1,14-dihydroxy-17-[(1R,2R)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icosan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C29H42O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | USCMKEFHNCTQDS-CSIMLLKPSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -3.668 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.172 |
| Compound Name | (1S,3R,7R,10S,13R,14R,17R,18R)-1,14-dihydroxy-17-[(1R,2R)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icosan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 518.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.268811400000002 |
| Inchi | InChI=1S/C29H42O8/c1-15-12-18(35-24(15)32)23(31)16(2)17-8-9-29(34)20-7-6-19-25(3,4)36-21-13-22(30)37-28(19,21)14-27(20,33)11-10-26(17,29)5/h12,16-21,23,31,33-34H,6-11,13-14H2,1-5H3/t16-,17-,18+,19+,20-,21-,23-,26-,27+,28-,29-/m1/s1 |
| Smiles | CC1=C[C@H](OC1=O)[C@@H]([C@H](C)[C@H]2CC[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)C)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients