[(1S,2R,6R,10S,11R,13S,14R,15S)-14-acetyloxy-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate
PubChem CID: 162933955
Connections displayed (default: 10).
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| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,6R,10S,11R,13S,14R,15S)-14-acetyloxy-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C32H48O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FWDRZTOWOFCZKS-LRYUSDBCSA-N |
| Fcsp3 | 0.78125 |
| Logs | -4.638 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.34 |
| Compound Name | [(1S,2R,6R,10S,11R,13S,14R,15S)-14-acetyloxy-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.34 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 544.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.786519800000002 |
| Inchi | InChI=1S/C32H48O7/c1-7-8-9-10-11-12-13-14-25(35)39-32-27(30(32,5)6)23-16-22(18-33)17-31(37)24(15-19(2)28(31)36)26(23)20(3)29(32)38-21(4)34/h15-16,20,23-24,26-27,29,33,37H,7-14,17-18H2,1-6H3/t20-,23+,24-,26+,27+,29+,31+,32+/m0/s1 |
| Smiles | CCCCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@@H]3[C@@H]([C@H]2OC(=O)C)C)C=C(C4=O)C)O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients