Tatanan B
PubChem CID: 70789332
Connections displayed (default: 10).
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| Compound Synonyms | Tatanan B, Tatanan C, NCGC00488479-01 |
|---|---|
| Topological Polar Surface Area | 90.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2S,3S,4R,5R,6S)-1-ethyl-8,11-dimethoxy-2,4-dimethyl-3,5-bis(2,4,5-trimethoxyphenyl)spiro[5.5]undeca-7,10-dien-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C35H46O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GKDWKIXAWIIXNJ-SUUQOBMMSA-N |
| Fcsp3 | 0.5142857142857142 |
| Logs | -5.998 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.226 |
| Compound Name | Tatanan B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.314 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 610.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.3801309818181835 |
| Inchi | InChI=1S/C35H46O9/c1-12-23-19(2)33(21-13-27(39-6)29(41-8)16-25(21)37-4)20(3)34(22-14-28(40-7)30(42-9)17-26(22)38-5)35(23)18-31(43-10)24(36)15-32(35)44-11/h13-20,23,33-34H,12H2,1-11H3/t19-,20+,23+,33-,34+,35+/m0/s1 |
| Smiles | CC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@]12C=C(C(=O)C=C2OC)OC)C3=CC(=C(C=C3OC)OC)OC)C)C4=CC(=C(C=C4OC)OC)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients