(3S,3'S,3aR,4S,4'R,5'S,6S,8'R,9'E,10E,11aR)-3',4-dihydroxy-3,5',10,10'-tetramethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6,15'-7,14-dioxatricyclo[11.4.0.04,8]heptadeca-1(13),9-diene]-2,6',7-trione
PubChem CID: 15109117
Connections displayed (default: 10).
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,3'S,3aR,4S,4'R,5'S,6S,8'R,9'E,10E,11aR)-3',4-dihydroxy-3,5',10,10'-tetramethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6,15'-7,14-dioxatricyclo[11.4.0.04,8]heptadeca-1(13),9-diene]-2,6',7-trione |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C30H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QCZGDAMTCLKWFO-BWDAQTEZSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.98 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.357 |
| Compound Name | (3S,3'S,3aR,4S,4'R,5'S,6S,8'R,9'E,10E,11aR)-3',4-dihydroxy-3,5',10,10'-tetramethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6,15'-7,14-dioxatricyclo[11.4.0.04,8]heptadeca-1(13),9-diene]-2,6',7-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 528.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.459480400000002 |
| Inchi | InChI=1S/C30H40O8/c1-15-5-7-22-19(13-20(31)26-17(3)28(34)36-23(26)11-15)9-10-30(38-22)14-21(32)27-18(4)29(35)37-24(27)12-16(2)6-8-25(30)33/h11-12,17-18,20-21,23-24,26-27,31-32H,5-10,13-14H2,1-4H3/b15-11+,16-12+/t17-,18-,20-,21-,23+,24+,26+,27+,30-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](CC3=C(CC/C(=C/[C@H]2OC1=O)/C)O[C@@]4(CC3)C[C@@H]([C@H]5[C@@H](C(=O)O[C@@H]5/C=C(/CCC4=O)\C)C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligusticum Jeholense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schisandra Henryi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Scrophularia Lepidota (Plant) Rel Props:Source_db:cmaup_ingredients