7,9a-Methano-9aH-cyclopenta(b)heptalene-2,4,11,11a,12(1H)-pentol, dodecahydro-1,1,4,8-tetramethyl-, (2S,3as,4R,4ar,7R,8R,9as,11R,11aR,12R)-
PubChem CID: 3042238
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| Compound Synonyms | 59236-83-8, 16-Deoxygrayanotoxin III, DTXSID30974664, Grayanotoxane-3,5,6,10,14-pentol, (3-beta,6-beta,14R)-, Grayanotoxane-3,5,6,10,14-pentol, 7,9a-Methano-9aH-cyclopenta(b)heptalene-2,4,11,11a,12(1H)-pentol, dodecahydro-1,1,4,8-tetramethyl-, (2S,3as,4R,4ar,7R,8R,9as,11R,11aR,12R)- |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3R,4R,6S,8S,9R,10R,14S,16S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,16-pentol |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C20H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VCBUZCBLVCGZGQ-WKGOYSKOSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.421 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.39 |
| Compound Name | 7,9a-Methano-9aH-cyclopenta(b)heptalene-2,4,11,11a,12(1H)-pentol, dodecahydro-1,1,4,8-tetramethyl-, (2S,3as,4R,4ar,7R,8R,9as,11R,11aR,12R)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9828194000000003 |
| Inchi | InChI=1S/C20H34O5/c1-10-8-19-9-15(22)20(25)13(7-14(21)17(20,2)3)18(4,24)12(19)6-5-11(10)16(19)23/h10-16,21-25H,5-9H2,1-4H3/t10-,11?,12-,13-,14-,15+,16-,18+,19?,20-/m0/s1 |
| Smiles | C[C@H]1CC23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)[C@]([C@@H]2CCC1[C@@H]3O)(C)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients