(1S,2S,5S,14S,15R,18R,19S)-10-methoxy-5,15,19-trimethyl-6,21-dioxahexacyclo[17.3.3.01,18.02,15.05,14.07,12]pentacosa-7(12),8,10-trien-20-one
PubChem CID: 11316222
Connections displayed (default: 10).
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| Topological Polar Surface Area | 44.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,5S,14S,15R,18R,19S)-10-methoxy-5,15,19-trimethyl-6,21-dioxahexacyclo[17.3.3.01,18.02,15.05,14.07,12]pentacosa-7(12),8,10-trien-20-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C27H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PTWKRUJSHFVLJF-GVVWVFJASA-N |
| Fcsp3 | 0.7407407407407407 |
| Logs | -6.137 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.483 |
| Compound Name | (1S,2S,5S,14S,15R,18R,19S)-10-methoxy-5,15,19-trimethyl-6,21-dioxahexacyclo[17.3.3.01,18.02,15.05,14.07,12]pentacosa-7(12),8,10-trien-20-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 424.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.367428006451614 |
| Inchi | InChI=1S/C27H36O4/c1-24-12-8-21-25(2)10-5-11-27(21,16-30-23(25)28)20(24)9-13-26(3)22(24)15-17-14-18(29-4)6-7-19(17)31-26/h6-7,14,20-22H,5,8-13,15-16H2,1-4H3/t20-,21-,22-,24+,25-,26-,27-/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3[C@@]4(CCC[C@@]3([C@H]1CC[C@]5([C@H]2CC6=C(O5)C=CC(=C6)OC)C)COC4=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Pierrei (Plant) Rel Props:Source_db:cmaup_ingredients