(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-7'a-methoxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,4,5,6,7-hexahydrofuro[3,2-b]pyridine]-3-ol
PubChem CID: 101844722
Connections displayed (default: 10).
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| Topological Polar Surface Area | 50.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 865.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-7'a-methoxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,4,5,6,7-hexahydrofuro[3,2-b]pyridine]-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C28H43NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VOIJSYLMAYCNLY-RLMJRWISSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -4.864 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.906 |
| Compound Name | (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-7'a-methoxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,4,5,6,7-hexahydrofuro[3,2-b]pyridine]-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 441.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 441.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 441.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.578667200000001 |
| Inchi | InChI=1S/C28H43NO3/c1-16-14-28(31-5)25(29-15-16)18(3)27(32-28)11-9-21-22-7-6-19-12-20(30)8-10-26(19,4)24(22)13-23(21)17(27)2/h6,16,18,20-22,24-25,29-30H,7-15H2,1-5H3/t16-,18+,20-,21-,22-,24-,25-,26-,27-,28+/m0/s1 |
| Smiles | C[C@H]1C[C@@]2([C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Source_db:cmaup_ingredients