methyl (1R,2R,3S,3'R,3'aS,4aR,6'S,6aS,6bR,7S,7'aR,9R,11aR,11bS)-1,2,3,7-tetrahydroxy-3',6',10,11b-tetramethyl-11-oxospiro[1,2,3,4,4a,5,6,6a,6b,7,8,11a-dodecahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate
PubChem CID: 162818408
Connections displayed (default: 10).
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| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | methyl (1R,2R,3S,3'R,3'aS,4aR,6'S,6aS,6bR,7S,7'aR,9R,11aR,11bS)-1,2,3,7-tetrahydroxy-3',6',10,11b-tetramethyl-11-oxospiro[1,2,3,4,4a,5,6,6a,6b,7,8,11a-dodecahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C29H43NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLGHSWVULYVFOZ-NOQVNGEWSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -3.762 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.596 |
| Compound Name | methyl (1R,2R,3S,3'R,3'aS,4aR,6'S,6aS,6bR,7S,7'aR,9R,11aR,11bS)-1,2,3,7-tetrahydroxy-3',6',10,11b-tetramethyl-11-oxospiro[1,2,3,4,4a,5,6,6a,6b,7,8,11a-dodecahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 533.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 533.299 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 533.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7349044000000013 |
| Inchi | InChI=1S/C29H43NO8/c1-12-8-19-23(30(11-12)27(36)37-5)14(3)29(38-19)10-18(32)21-16-7-6-15-9-17(31)24(33)26(35)28(15,4)22(16)25(34)20(21)13(29)2/h12,14-19,21-24,26,31-33,35H,6-11H2,1-5H3/t12-,14+,15+,16-,17-,18-,19+,21-,22-,23-,24+,26-,28-,29-/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)C[C@@H]([C@@H]4[C@@H]5CC[C@@H]6C[C@@H]([C@H]([C@@H]([C@@]6([C@@H]5C(=O)C4=C3C)C)O)O)O)O)C)N(C1)C(=O)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