(5R,5aR,6aS,6bR,12aS,12bS,12cS)-5a-hydroxy-3-(hydroxymethyl)-3',4',6b,12c-tetramethylspiro[1,2,6,6a,10,12,12a,12b-octahydrobenzo[j]aceanthrylene-5,5'-furan]-2',4,7-trione
PubChem CID: 10528115
Connections displayed (default: 10).
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (5R,5aR,6aS,6bR,12aS,12bS,12cS)-5a-hydroxy-3-(hydroxymethyl)-3',4',6b,12c-tetramethylspiro[1,2,6,6a,10,12,12a,12b-octahydrobenzo[j]aceanthrylene-5,5'-furan]-2',4,7-trione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Is Pains | False |
| Molecular Formula | C28H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WEGSTRJZXDTPCG-JQOZULIVSA-N |
| Fcsp3 | 0.6071428571428571 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (5R,5aR,6aS,6bR,12aS,12bS,12cS)-5a-hydroxy-3-(hydroxymethyl)-3',4',6b,12c-tetramethylspiro[1,2,6,6a,10,12,12a,12b-octahydrobenzo[j]aceanthrylene-5,5'-furan]-2',4,7-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.22 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 464.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 464.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.078059600000002 |
| Inchi | InChI=1S/C28H32O6/c1-14-15(2)28(34-24(14)32)23(31)18(13-29)20-11-10-19-17-9-8-16-6-5-7-22(30)25(16,3)21(17)12-27(28,33)26(19,20)4/h5,7-8,17,19,21,29,33H,6,9-13H2,1-4H3/t17-,19-,21-,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]4CC=C6[C@@]5(C(=O)C=CC6)C)O)C)CO)OC1=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nigella Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients