6,10-Methanobenzocyclodecene-3,5,7,11-tetrol, 1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-9,12a,13,13-tetramethyl-4-methylene-, 3,7,11-triacetate, (3S,4aS,5S,6R,7S,11S,12aS)-
PubChem CID: 6325381
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| Compound Synonyms | 157056-92-3, 6,10-Methanobenzocyclodecene-3,5,7,11-tetrol, 1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-9,12a,13,13-tetramethyl-4-methylene-, 3,7,11-triacetate, (3S,4aS,5S,6R,7S,11S,12aS)-, CHEMBL246989, DTXSID001099127 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 885.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,3S,5S,8S,10S,14S)-10,14-diacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C26H38O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XRSWXKSZTUARNM-SFPMZPPXSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -3.668 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.079 |
| Compound Name | 6,10-Methanobenzocyclodecene-3,5,7,11-tetrol, 1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-9,12a,13,13-tetramethyl-4-methylene-, 3,7,11-triacetate, (3S,4aS,5S,6R,7S,11S,12aS)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 462.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.924814600000002 |
| Inchi | InChI=1S/C26H38O7/c1-13-11-19(32-16(4)28)23-24(30)22-14(2)18(31-15(3)27)9-10-26(22,8)12-20(33-17(5)29)21(13)25(23,6)7/h18-20,22-24,30H,2,9-12H2,1,3-8H3/t18-,19-,20-,22-,23-,24-,26-/m0/s1 |
| Smiles | CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)[C@H](C1)OC(=O)C)O)OC(=O)C)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients