3-Hydroxy-24,25,26,27-Tetranortirucall-7-Ene-23(21)-Lactone
PubChem CID: 70698056
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| Compound Synonyms | CHEBI:69010, 3-hydroxy-24,25,26,27-tetranortirucall-7-ene-23(21)-lactone, 3alpha-hydroxy-24,25,26,27-tetranortirucall-7-ene-23(21)-lactone, (3alpha,5alpha,13alpha,17alpha,20S)-3-Hydroxy-4,4,14-trimethylcard-7-enolide, (4S)-4-((3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)oxolan-2-one, (4S)-4-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one, 4-((3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)oxolan-2-one, 4-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one, Q27137355 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 753.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4S)-4-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C26H40O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JUXMUKOXQMUUKD-NGKMTSHWSA-N |
| Fcsp3 | 0.8846153846153846 |
| Logs | -3.216 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.463 |
| Compound Name | 3-Hydroxy-24,25,26,27-Tetranortirucall-7-Ene-23(21)-Lactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 400.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.892838600000001 |
| Inchi | InChI=1S/C26H40O3/c1-23(2)20-7-6-19-18(24(20,3)11-10-21(23)27)9-13-25(4)17(8-12-26(19,25)5)16-14-22(28)29-15-16/h6,16-18,20-21,27H,7-15H2,1-5H3/t16-,17+,18+,20+,21-,24-,25+,26-/m1/s1 |
| Smiles | C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)[C@]1(CC[C@H]2[C@@H]5CC(=O)OC5)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Lenticellatum (Plant) Rel Props:Source_db:cmaup_ingredients