(4S,6R,7S,8R,9S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one
PubChem CID: 6708616
Connections displayed (default: 10).
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| Compound Synonyms | Spectrum_000787, SpecPlus_000244, Spectrum4_001428, Spectrum5_000256, KBioGR_001876, KBioSS_001267, DivK1c_006340, KBio1_001284, KBio2_001267, KBio2_003835, KBio2_006403 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 734.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4S,6R,7S,8R,9S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C27H42O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CIBAPVLFORANSS-JKHLITOYSA-N |
| Fcsp3 | 0.9629629629629628 |
| Logs | -4.984 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.481 |
| Compound Name | (4S,6R,7S,8R,9S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.313 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.313 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 414.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.234806000000002 |
| Inchi | InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24H,5-15H2,1-4H3/t16?,17-,18+,20?,21?,22?,23-,24-,25-,26-,27+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](CC3[C@@]2(CCC4C3CC[C@H]5[C@@]4(CCC(=O)C5)C)C)O[C@]16CCC(CO6)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemarrhena Asphodeloides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Althaeoides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Collettii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Dioscorea Nipponica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dioscorea Zingiberensis (Plant) Rel Props:Source_db:cmaup_ingredients