(1R,3S,3'R,3'aS,5S,6'S,6aS,6bS,7'aR,9R,11aS,11bS)-1,3,5-trihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one
PubChem CID: 101897906
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 | 888.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,3S,3'R,3'aS,5S,6'S,6aS,6bS,7'aR,9R,11aS,11bS)-1,3,5-trihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C27H41NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NPWBGQQCCXBLTO-FZRZUVMMSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.969 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.668 |
| Compound Name | (1R,3S,3'R,3'aS,5S,6'S,6aS,6bS,7'aR,9R,11aS,11bS)-1,3,5-trihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,11a-dodecahydrobenzo[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 | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.577987400000001 |
| Inchi | InChI=1S/C27H41NO5/c1-12-7-20-24(28-11-12)14(3)27(33-20)6-5-16-17-10-19(30)18-8-15(29)9-21(31)26(18,4)23(17)25(32)22(16)13(27)2/h12,14-21,23-24,28-31H,5-11H2,1-4H3/t12-,14+,15-,16-,17-,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]5C[C@@H](C6C[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 Veratrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients