(1R,2R,4R,5Z,13R,15R,17R,19S)-17-(furan-3-yl)-19-methyl-3,9,14,16-tetraoxapentacyclo[11.5.1.01,15.02,4.07,11]nonadeca-5,7(11)-dien-10-one
PubChem CID: 101403672
Connections displayed (default: 10).
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| Topological Polar Surface Area | 70.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 713.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,4R,5Z,13R,15R,17R,19S)-17-(furan-3-yl)-19-methyl-3,9,14,16-tetraoxapentacyclo[11.5.1.01,15.02,4.07,11]nonadeca-5,7(11)-dien-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C20H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HFSXWNZWMWRGIM-FYKWJHGJSA-N |
| Fcsp3 | 0.55 |
| Logs | -4.373 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.754 |
| Compound Name | (1R,2R,4R,5Z,13R,15R,17R,19S)-17-(furan-3-yl)-19-methyl-3,9,14,16-tetraoxapentacyclo[11.5.1.01,15.02,4.07,11]nonadeca-5,7(11)-dien-10-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0519264923076928 |
| Inchi | InChI=1S/C20H20O6/c1-10-15-6-13-11(9-23-18(13)21)2-3-14-17(24-14)20(10)7-16(26-19(20)25-15)12-4-5-22-8-12/h2-5,8,10,14-17,19H,6-7,9H2,1H3/b3-2-/t10-,14-,15-,16-,17+,19-,20-/m1/s1 |
| Smiles | C[C@@H]1[C@H]2CC3=C(COC3=O)/C=C\[C@@H]4[C@@H]([C@@]15C[C@@H](O[C@H]5O2)C6=COC=C6)O4 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients