(1R,2S,4R,5'S,6R,7R,8S,9S,12S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol
PubChem CID: 162984353
Connections displayed (default: 10).
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| Topological Polar Surface Area | 58.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1R,2S,4R,5'S,6R,7R,8S,9S,12S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C27H44O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FWCXELAAYFYCSR-DCROTRPTSA-N |
| Fcsp3 | 1.0 |
| Logs | -5.666 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.771 |
| Compound Name | (1R,2S,4R,5'S,6R,7R,8S,9S,12S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 432.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.999999000000001 |
| Inchi | InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20-,21+,22+,23+,24+,25-,26-,27+/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@@H]([C@@H]3[C@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Pendulum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Macrothelypteris Oligophlebia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Thalictrum Elegans (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ulex Minor (Plant) Rel Props:Source_db:cmaup_ingredients