(3S,3'R,3'aS,6'S,6aS,6bR,7'aR,9R,11aS,11bS)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one
PubChem CID: 162903887
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | CLEXYFLHGFJONT-QDWDECSQSA-N |
| Fcsp3 | 0.8148148148148148 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Compound Name | (3S,3'R,3'aS,6'S,6aS,6bR,7'aR,9R,11aS,11bS)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 425.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 425.293 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 876.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 425.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,3'R,3'aS,6'S,6aS,6bR,7'aR,9R,11aS,11bS)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -4.312100600000001 |
| Inchi | InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19+,20-,21+,23+,24-,26+,27-/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@@H]4[C@@H]5CC=C6C[C@H](CC[C@]6([C@H]5C(=O)C4=C3C)C)O)C)NC1 |
| Xlogp | 2.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C27H39NO3 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Acuminatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Uncaria Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients