(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-8,16-diol
PubChem CID: 46879593
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| Compound Synonyms | CHEMBL1079607 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 794.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-8,16-diol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Is Pains | False |
| Molecular Formula | C27H42O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VTMXTUBZCBSORC-WJOMMTHPSA-N |
| Fcsp3 | 0.925925925925926 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-8,16-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.308 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 430.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 430.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.332299800000001 |
| Inchi | InChI=1S/C27H42O4/c1-16-7-12-26(30-15-16)17(2)27(29)23(31-26)14-22-20-6-5-18-13-19(28)8-10-24(18,3)21(20)9-11-25(22,27)4/h13,16-17,19-23,28-29H,5-12,14-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,23+,24+,25+,26-,27-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6=C[C@H](CC[C@]56C)O)C)O)C)OC1 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Pendulum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chionographis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ipomoea Nil (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Trillium Camtschaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Trillium Erectum (Plant) Rel Props:Source_db:cmaup_ingredients