(1R,4S,13R,16E,19S)-4,15,15,19-tetramethyl-5,20-dioxapentacyclo[17.8.0.04,13.06,11.021,26]heptacosa-6,8,10,16,21,23,25-heptaene
PubChem CID: 162871785
Connections displayed (default: 10).
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| Topological Polar Surface Area | 18.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 668.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4S,13R,16E,19S)-4,15,15,19-tetramethyl-5,20-dioxapentacyclo[17.8.0.04,13.06,11.021,26]heptacosa-6,8,10,16,21,23,25-heptaene |
| Prediction Hob | 1.0 |
| Xlogp | 7.7 |
| Molecular Formula | C29H36O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ISSPUSZYYOWQJE-PVUWTYBXSA-N |
| Fcsp3 | 0.5172413793103449 |
| Logs | -6.886 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.592 |
| Compound Name | (1R,4S,13R,16E,19S)-4,15,15,19-tetramethyl-5,20-dioxapentacyclo[17.8.0.04,13.06,11.021,26]heptacosa-6,8,10,16,21,23,25-heptaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 416.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.585602612903226 |
| Inchi | InChI=1S/C29H36O2/c1-27(2)15-9-16-28(3)23(18-21-10-5-7-12-25(21)30-28)14-17-29(4)24(20-27)19-22-11-6-8-13-26(22)31-29/h5-13,15,23-24H,14,16-20H2,1-4H3/b15-9+/t23-,24+,28+,29+/m1/s1 |
| Smiles | C[C@]12CC[C@@H]3CC4=CC=CC=C4O[C@]3(C/C=C/C(C[C@@H]1CC5=CC=CC=C5O2)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crotalaria Pallida (Plant) Rel Props:Source_db:cmaup_ingredients