(5R,5aR,6aS,6bS,10aR,11R,12aS,12bS,12cS)-10a-chloro-5a,11-dihydroxy-3-(hydroxymethyl)-3',4',6b,12c-tetramethylspiro[2,6,6a,10,11,12,12a,12b-octahydro-1H-benzo[j]aceanthrylene-5,5'-furan]-2',4,7-trione
PubChem CID: 10673441
Connections displayed (default: 10).
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| Topological Polar Surface Area | 121.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (5R,5aR,6aS,6bS,10aR,11R,12aS,12bS,12cS)-10a-chloro-5a,11-dihydroxy-3-(hydroxymethyl)-3',4',6b,12c-tetramethylspiro[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 | 1.9 |
| Molecular Formula | C28H33ClO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LKQSVMUDBNFDIC-XCNGFFQBSA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -4.42 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.289 |
| Compound Name | (5R,5aR,6aS,6bS,10aR,11R,12aS,12bS,12cS)-10a-chloro-5a,11-dihydroxy-3-(hydroxymethyl)-3',4',6b,12c-tetramethylspiro[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 | 516.191 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.191 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 517.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.163911600000001 |
| Inchi | InChI=1S/C28H33ClO7/c1-13-14(2)28(36-23(13)34)22(33)16(12-30)18-8-7-17-15-10-21(32)26(29)9-5-6-20(31)25(26,4)19(15)11-27(28,35)24(17,18)3/h5-6,15,17,19,21,30,32,35H,7-12H2,1-4H3/t15-,17-,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)Cl)O)O)C)CO)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