(1S,10S,14R,15R)-5-ethenyl-14-hydroxy-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
PubChem CID: 5318454
Connections displayed (default: 10).
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| Topological Polar Surface Area | 97.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 803.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,10S,14R,15R)-5-ethenyl-14-hydroxy-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C18H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VLRYBJQMQSJMHB-CXZWRMMZSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.092 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.348 |
| Compound Name | (1S,10S,14R,15R)-5-ethenyl-14-hydroxy-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 346.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6692770000000003 |
| Inchi | InChI=1S/C18H18O7/c1-4-7-18-6(5-8(19)22-7)16(2)11-9(14(18)25-18)24-15(21)17(11,3)12(20)10-13(16)23-10/h4-5,7,9-14,20H,1H2,2-3H3/t7?,9-,10?,11?,12-,13?,14?,16+,17+,18?/m0/s1 |
| Smiles | C[C@]12[C@H](C3C(O3)[C@]4(C1[C@@H](C5C6(C4=CC(=O)OC6C=C)O5)OC2=O)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Podocarpus Macrophyllus (Plant) Rel Props:Source_db:cmaup_ingredients