[(1S,3R,6S,8S,11R,12S,15R,16R)-15-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
PubChem CID: 163061141
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 903.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3R,6S,8S,11R,12S,15R,16R)-15-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 11.5 |
| Molecular Formula | C34H56O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FKOIYZJFULCGFU-TUFCAKTQSA-N |
| Fcsp3 | 0.9117647058823528 |
| Logs | -7.104 |
| Rotatable Bond Count | 8.0 |
| Logd | 6.057 |
| Compound Name | [(1S,3R,6S,8S,11R,12S,15R,16R)-15-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.428 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.428 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 496.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.656184000000001 |
| Inchi | InChI=1S/C34H56O2/c1-10-25(22(2)3)12-11-23(4)26-15-17-32(9)28-14-13-27-30(6,7)29(36-24(5)35)16-18-33(27)21-34(28,33)20-19-31(26,32)8/h23,25-29H,2,10-21H2,1,3-9H3/t23-,25+,26-,27-,28-,29+,31-,32+,33-,34+/m1/s1 |
| Smiles | CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@@H]2CC[C@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)C)C)C)C(=C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Digitalis Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients