(3S,3'R,3'aS,6'S,6aR,7'aR,9S,10R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,7,8,10,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one
PubChem CID: 163045957
Connections displayed (default: 10).
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| Topological Polar Surface Area | 58.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 876.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,3'R,3'aS,6'S,6aR,7'aR,9S,10R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,7,8,10,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C27H39NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QRXOCOSLDOPPKH-PAZHJZPFSA-N |
| Fcsp3 | 0.8148148148148148 |
| Logs | -4.837 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.875 |
| Compound Name | (3S,3'R,3'aS,6'S,6aR,7'aR,9S,10R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,7,8,10,11a-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 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 425.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3751006000000014 |
| 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/h5,14-16,18,20-21,23-24,28-29H,6-13H2,1-4H3/t14-,15+,16+,18-,20-,21+,23+,24-,26-,27-/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CCC4=C([C@H]3C)C(=O)[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)NC1 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients