(1R,3R,3'R,3'aS,4aS,6'S,6aS,6bS,7'aR,9R,11aS,11bS)-1,3,4a-trihydroxy-3',6',10,11b-tetramethylspiro[2,3,4,5,6,6a,6b,7,8,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one
PubChem CID: 162922408
Connections displayed (default: 10).
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| Topological Polar Surface Area | 99.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 903.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,3R,3'R,3'aS,4aS,6'S,6aS,6bS,7'aR,9R,11aS,11bS)-1,3,4a-trihydroxy-3',6',10,11b-tetramethylspiro[2,3,4,5,6,6a,6b,7,8,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C27H41NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQAJKOXBERTWBK-URHSYSSLSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.773 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.297 |
| Compound Name | (1R,3R,3'R,3'aS,4aS,6'S,6aS,6bS,7'aR,9R,11aS,11bS)-1,3,4a-trihydroxy-3',6',10,11b-tetramethylspiro[2,3,4,5,6,6a,6b,7,8,11a-decahydro-1H-benzo[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 | 459.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 459.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 459.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.527587400000001 |
| Inchi | InChI=1S/C27H41NO5/c1-13-9-19-23(28-12-13)15(3)27(33-19)8-6-17-18-5-7-26(32)11-16(29)10-20(30)25(26,4)22(18)24(31)21(17)14(27)2/h13,15-20,22-23,28-30,32H,5-12H2,1-4H3/t13-,15+,16+,17-,18-,19+,20+,22+,23-,25+,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[C@@]6(C[C@@H](C[C@H]([C@@]6([C@H]5C(=O)C4=C3C)C)O)O)O)C)NC1 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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