(2S,4aS,5R,5aR,8R,9aS,10aR)-8-[(1S,2S,4R,4aS,6S,8aR)-4,6-dihydroxy-1,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl]-2,5-dimethyl-2,3,4,4a,5,5a,6,7,8,9,9a,10a-dodecahydro-1H-benzo[g]quinolin-10-one
PubChem CID: 162976043
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.6 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2S,4aS,5R,5aR,8R,9aS,10aR)-8-[(1S,2S,4R,4aS,6S,8aR)-4,6-dihydroxy-1,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl]-2,5-dimethyl-2,3,4,4a,5,5a,6,7,8,9,9a,10a-dodecahydro-1H-benzo[g]quinolin-10-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C27H45NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LWVWWNWPPUUWRF-OFOOUNEZSA-N |
| Fcsp3 | 0.9629629629629628 |
| Logs | -3.183 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.001 |
| Compound Name | (2S,4aS,5R,5aR,8R,9aS,10aR)-8-[(1S,2S,4R,4aS,6S,8aR)-4,6-dihydroxy-1,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl]-2,5-dimethyl-2,3,4,4a,5,5a,6,7,8,9,9a,10a-dodecahydro-1H-benzo[g]quinolin-10-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 431.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 431.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 431.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.4868982000000015 |
| Inchi | InChI=1S/C27H45NO3/c1-14-5-7-20-15(2)19-8-6-17(11-22(19)26(31)25(20)28-14)21-13-24(30)23-12-18(29)9-10-27(23,4)16(21)3/h14-25,28-30H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19+,20-,21+,22-,23+,24+,25+,27+/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@@H]([C@H]3CC[C@H](C[C@@H]3C(=O)[C@@H]2N1)[C@@H]4C[C@H]([C@H]5C[C@H](CC[C@@]5([C@H]4C)C)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Ebeiensis (Plant) Rel Props:Source_db:cmaup_ingredients