(1S,2R,11S,12S,14S,17S,19R,21R)-2,6,6,14,19-pentamethylspiro[7,16,18-trioxapentacyclo[12.6.1.02,12.05,10.017,21]henicosa-4,9-diene-11,2'-oxirane]-3,8,15,20-tetrone
PubChem CID: 100853850
Connections displayed (default: 10).
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| Topological Polar Surface Area | 109.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2R,11S,12S,14S,17S,19R,21R)-2,6,6,14,19-pentamethylspiro[7,16,18-trioxapentacyclo[12.6.1.02,12.05,10.017,21]henicosa-4,9-diene-11,2'-oxirane]-3,8,15,20-tetrone |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C24H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCBBMDQLBUYDDZ-OLKDSNBSSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.16 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.119 |
| Compound Name | (1S,2R,11S,12S,14S,17S,19R,21R)-2,6,6,14,19-pentamethylspiro[7,16,18-trioxapentacyclo[12.6.1.02,12.05,10.017,21]henicosa-4,9-diene-11,2'-oxirane]-3,8,15,20-tetrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 442.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7155768000000013 |
| Inchi | InChI=1S/C24H26O8/c1-10-18(27)16-17-19(30-10)31-20(28)22(17,4)8-13-23(16,5)14(25)6-11-12(24(13)9-29-24)7-15(26)32-21(11,2)3/h6-7,10,13,16-17,19H,8-9H2,1-5H3/t10-,13+,16-,17+,19+,22+,23+,24-/m1/s1 |
| Smiles | C[C@@H]1C(=O)[C@H]2[C@H]3[C@@H](O1)OC(=O)[C@]3(C[C@H]4[C@]2(C(=O)C=C5C(=CC(=O)OC5(C)C)[C@]46CO6)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clibadium Microcephalum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Globularia Nudicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Helianthus Pumilus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Leucas Aspera (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Schkuhria Anthemoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Stemona Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients