Ebeinone
PubChem CID: 180322
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| Compound Synonyms | Ebeinone, 125409-58-7, DTXSID50154764, (1R,6R,9S,10R,14S,15S,18S,20S,23R,24S)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-2(11)-en-17-one, (1R,6R,9S,10R,14S,15S,18S,20S,23R,24S)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo(12.11.0.02,11.04,9.015,24.018,23)pentacos-2(11)-en-17-one, DTXCID2077255, Benzo[7,8]fluoreno[2,1-b]quinolizin-5(1H)-one, 2,3,4,4a,6,6a,6b,7,8,9,9a,10,11,12,13,15,15b,16,16a,16b-eicosahydro-3-hydroxy-9,12,16b-trimethyl-, (3S,4aS,6aS,6bS,9R,9aS,12R,15bR,16aS,16bR)- |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 773.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,6R,9S,10R,14S,15S,18S,20S,23R,24S)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-2(11)-en-17-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C27H41NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ICSCULPVAJQROK-ILIONMCUSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -4.646 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.552 |
| Compound Name | Ebeinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 411.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 411.314 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 411.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.798706000000001 |
| Inchi | InChI=1S/C27H41NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-17,19-21,23-25,29H,4-14H2,1-3H3/t15-,16-,17+,19-,20-,21+,23+,24-,25+,27-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@@H](C3=C(CN2C1)[C@@H]4C[C@H]5[C@H]([C@@H]4CC3)CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caragana Stenophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Diospyros Lotus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fritillaria Ebeiensis (Plant) Rel Props:Source_db:cmaup_ingredients