[(2S,5S,8R,9R,10S,11R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] formate
PubChem CID: 5321012
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 736.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S,5S,8R,9R,10S,11R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] formate |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C21H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IAWPGKBSEHHYQH-UENPLYCUSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.688 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.744 |
| Compound Name | [(2S,5S,8R,9R,10S,11R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] formate |
| 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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3930768000000007 |
| Inchi | InChI=1S/C21H30O7/c1-10-11-7-12(27-9-22)13-19-6-4-5-18(2,3)14(19)17(25)21(26,28-8-19)20(13,15(10)23)16(11)24/h9,11-17,23-26H,1,4-8H2,2-3H3/t11-,12?,13-,14+,15?,16?,17-,19?,20-,21-/m0/s1 |
| Smiles | CC1(CCCC23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2C(C[C@H](C4O)C(=C)C5O)OC=O)(OC3)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Lasiocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Isodon Trichocarpa (Plant) Rel Props:Source_db:cmaup_ingredients