(1S,2R,4R,5'S,6R,7S,8R,9S,12R,13R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-20-one
PubChem CID: 163023185
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 820.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,4R,5'S,6R,7S,8R,9S,12R,13R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-20-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C27H40O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DQWPTGWKPLXJKS-FYKRIVIYSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -5.115 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.822 |
| Compound Name | (1S,2R,4R,5'S,6R,7S,8R,9S,12R,13R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-20-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 428.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.231600600000001 |
| Inchi | InChI=1S/C27H40O4/c1-15-5-10-27(30-14-15)16(2)24-22(31-27)13-20-23-19(7-9-26(20,24)4)25(3)8-6-18(28)11-17(25)12-21(23)29/h11,15-16,18-20,22-24,28H,5-10,12-14H2,1-4H3/t15-,16-,18+,19+,20+,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]4C(=O)CC6=C[C@@H](CC[C@]56C)O)C)C)OC1 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Toona Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients