[(3R,5S)-5-[(1R,2R,3S,8R,10R,11R,15S,16S)-3,10-diacetyloxy-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-en-15-yl]-2-oxooxan-3-yl] acetate
PubChem CID: 102527309
Connections displayed (default: 10).
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| Topological Polar Surface Area | 132.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3R,5S)-5-[(1R,2R,3S,8R,10R,11R,15S,16S)-3,10-diacetyloxy-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-en-15-yl]-2-oxooxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C33H46O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBNPIZHFKMLZAU-PKXFAFPBSA-N |
| Fcsp3 | 0.7878787878787878 |
| Logs | -4.391 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.098 |
| Compound Name | [(3R,5S)-5-[(1R,2R,3S,8R,10R,11R,15S,16S)-3,10-diacetyloxy-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-en-15-yl]-2-oxooxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 602.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.038070200000002 |
| Inchi | InChI=1S/C33H46O10/c1-17(34)40-22-13-20(16-39-29(22)38)21-9-10-23-31(21,6)12-11-24-32(23,7)26(41-18(2)35)14-25-30(4,5)43-28(37)15-27(33(24,25)8)42-19(3)36/h10,20-22,24-27H,9,11-16H2,1-8H3/t20-,21+,22-,24+,25+,26-,27+,31+,32+,33-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@H](COC1=O)[C@@H]2CC=C3[C@]2(CC[C@H]4[C@]3([C@@H](C[C@@H]5[C@@]4([C@H](CC(=O)OC5(C)C)OC(=O)C)C)OC(=O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Saltillensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Dasycarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Esenbeckia Hartmanii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Grewia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Salta Triflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Salvia Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Trifolium Montanum (Plant) Rel Props:Source_db:cmaup_ingredients