(5R,5aR,6aS,6bR,10aR,11R,12aS,12bS,12cS)-5a,10a,11-trihydroxy-3,3',4',6b,12c-pentamethylspiro[2,6,6a,10,11,12,12a,12b-octahydro-1H-benzo[j]aceanthrylene-5,5'-furan]-2',4,7-trione
PubChem CID: 10624639
Connections displayed (default: 10).
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| Topological Polar Surface Area | 121.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (5R,5aR,6aS,6bR,10aR,11R,12aS,12bS,12cS)-5a,10a,11-trihydroxy-3,3',4',6b,12c-pentamethylspiro[2,6,6a,10,11,12,12a,12b-octahydro-1H-benzo[j]aceanthrylene-5,5'-furan]-2',4,7-trione |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C28H34O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RYFHYCKSQZIIID-TWZBKPIQSA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -4.549 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.883 |
| Compound Name | (5R,5aR,6aS,6bR,10aR,11R,12aS,12bS,12cS)-5a,10a,11-trihydroxy-3,3',4',6b,12c-pentamethylspiro[2,6,6a,10,11,12,12a,12b-octahydro-1H-benzo[j]aceanthrylene-5,5'-furan]-2',4,7-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 482.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.650952600000002 |
| Inchi | InChI=1S/C28H34O7/c1-13-15(3)28(35-23(13)32)22(31)14(2)17-8-9-18-16-11-21(30)26(33)10-6-7-20(29)25(26,5)19(16)12-27(28,34)24(17,18)4/h6-7,16,18-19,21,30,33-34H,8-12H2,1-5H3/t16-,18-,19-,21+,24+,25-,26-,27+,28-/m0/s1 |
| Smiles | CC1=C([C@@]2(C(=O)C(=C3CC[C@@H]4[C@@]3([C@@]2(C[C@H]5[C@H]4C[C@H]([C@@]6([C@@]5(C(=O)C=CC6)C)O)O)O)C)C)OC1=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nigella Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients