(1R,2R,5S,7R,9S,10S,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-5,10-diol
PubChem CID: 163029066
Connections displayed (default: 10).
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| Topological Polar Surface Area | 53.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 798.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,5S,7R,9S,10S,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-5,10-diol |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C28H44O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MEIJIKXWOMTKCH-XJUWDARCSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -5.386 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.28 |
| Compound Name | (1R,2R,5S,7R,9S,10S,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-5,10-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 428.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.465573400000001 |
| Inchi | InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,16-20,22,24-25,29-30H,9-15H2,1-6H3/b8-7+/t17-,18+,19-,20+,22+,24-,25-,26+,27+,28-/m0/s1 |
| Smiles | C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2=C3[C@@H](CC[C@]12C)[C@]4(CC[C@@H](C[C@]45[C@H]([C@H]3O)O5)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ceratonia Siliqua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Source_db:cmaup_ingredients