(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-4-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
PubChem CID: 12300105
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| Compound Synonyms | 471-55-6, DTXSID401273389, Spirost-5-en-3-ol, 16-methoxy-, (3I(2),25R)- |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 809.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-4-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C28H44O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LQIGIHFYLJKHAH-OEZCLTPHSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -5.311 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.264 |
| Compound Name | (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-4-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 444.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.958067200000002 |
| Inchi | InChI=1S/C28H44O4/c1-17-8-13-27(31-16-17)18(2)24-26(4)12-10-22-21(23(26)15-28(24,30-5)32-27)7-6-19-14-20(29)9-11-25(19,22)3/h6,17-18,20-24,29H,7-16H2,1-5H3/t17-,18+,20+,21-,22+,23+,24-,25+,26+,27-,28+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@@H]3[C@]4(CC[C@H]5[C@H]([C@@H]4C[C@@]3(O2)OC)CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trillium Camtschaticum (Plant) Rel Props:Source_db:cmaup_ingredients