(1S,4S,6S,8R,9R,12S,13S,16R,17S)-6,9-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
PubChem CID: 101289840
Connections displayed (default: 10).
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,4S,6S,8R,9R,12S,13S,16R,17S)-6,9-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C21H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NIYCKNJQFGDPOP-HQIKTCNUSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -3.403 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.539 |
| Compound Name | (1S,4S,6S,8R,9R,12S,13S,16R,17S)-6,9-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 394.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 394.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.947476800000001 |
| Inchi | InChI=1S/C21H30O7/c1-19(2)13(22)6-14-21(9-27-17(24)15(19)21)12-5-4-10-7-20(12,18(25)28-14)16(23)11(10)8-26-3/h10-15,17,22,24H,4-9H2,1-3H3/t10-,11-,12-,13+,14+,15-,17-,20+,21-/m1/s1 |
| Smiles | CC1([C@H](C[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4CC[C@@H]5C[C@]4(C(=O)[C@@H]5COC)C(=O)O2)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Japonica (Plant) Rel Props:Source_db:cmaup_ingredients