(1S,2S,4S,4'S,6R,7S,8R,9S,12S,13R,16S)-4'-(hydroxymethyl)-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-ol
PubChem CID: 9547212
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| Compound Synonyms | SCHEMBL1819466 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 794.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2S,4S,4'S,6R,7S,8R,9S,12S,13R,16S)-4'-(hydroxymethyl)-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C27H42O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SJROPARLIKUIGX-SGKAZYAESA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -4.694 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.78 |
| Compound Name | (1S,2S,4S,4'S,6R,7S,8R,9S,12S,13R,16S)-4'-(hydroxymethyl)-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 430.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 430.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.272599800000001 |
| Inchi | InChI=1S/C27H42O4/c1-16-23-22(31-27(16)13-24(2,14-28)15-30-27)12-21-19-6-5-17-11-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@]16C[C@@](CO6)(C)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Source_db:cmaup_ingredients