(1R,2S,4R,5'S,6S,7R,8S,9R,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-oxane]
PubChem CID: 163067525
Connections displayed (default: 10).
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| Topological Polar Surface Area | 18.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2S,4R,5'S,6S,7R,8S,9R,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-oxane] |
| Prediction Hob | 1.0 |
| Xlogp | 6.9 |
| Molecular Formula | C27H40O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YEQBGJNMHDZXRG-NMTUBSNHSA-N |
| Fcsp3 | 0.8518518518518519 |
| Logs | -6.293 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.205 |
| Compound Name | (1R,2S,4R,5'S,6S,7R,8S,9R,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-oxane] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.303 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 396.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.646013000000002 |
| Inchi | InChI=1S/C27H40O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24H,6,9-16H2,1-4H3/t17-,18+,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=C6[C@@]5(CCC=C6)C)C)C)OC1 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Megistocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Geranium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lagerstroemia Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Persea Kusanoi (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Senecio Isatideus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:cmaup_ingredients