Taipaienine
PubChem CID: 192522
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| Compound Synonyms | Taipaienine, 151183-22-1, Cevan-6-one, 3,25-dihydroxy-, (3beta,5alpha,17beta,22beta)-, (1R,2S,6R,9R,10R,11R,14S,15S,18S,20S,23R,24S)-6,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one, (1R,2S,6R,9R,10R,11R,14S,15S,18S,20S,23R,24S)-6,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo(12.11.0.02,11.04,9.015,24.018,23)pentacosan-17-one, 3,25-Dihydroxycevan-6-one, DTXSID10934185 |
|---|---|
| Topological Polar Surface Area | 60.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 755.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2S,6R,9R,10R,11R,14S,15S,18S,20S,23R,24S)-6,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C27H43NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQSVIMODVULFBY-JPMWHBNYSA-N |
| Fcsp3 | 0.9629629629629628 |
| Logs | -4.53 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.75 |
| Compound Name | Taipaienine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 429.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 429.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 429.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.048999000000001 |
| Inchi | InChI=1S/C27H43NO3/c1-15-17-4-5-18-19(21(17)13-28-14-26(2,31)8-7-24(15)28)11-22-20(18)12-25(30)23-10-16(29)6-9-27(22,23)3/h15-24,29,31H,4-14H2,1-3H3/t15-,16+,17+,18-,19-,20+,21-,22+,23-,24-,26-,27-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC[C@@H]3[C@H]([C@@H]2CN4[C@@H]1CC[C@@](C4)(C)O)C[C@H]5[C@H]3CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients