(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,14S,15S,16S,17S,18R)-5',7,9,13-tetramethyl-17-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16,18-tetrol
PubChem CID: 101228122
Connections displayed (default: 10).
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| Topological Polar Surface Area | 179.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,14S,15S,16S,17S,18R)-5',7,9,13-tetramethyl-17-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16,18-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C32H52O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ORXKAXSJMZSRAH-KJNOUBGZSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.423 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.662 |
| Compound Name | (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,14S,15S,16S,17S,18R)-5',7,9,13-tetramethyl-17-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16,18-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.351 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 612.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8913934000000032 |
| Inchi | InChI=1S/C32H52O11/c1-14-5-10-32(41-12-14)15(2)21-20(43-32)11-18-16-6-9-31(39)27(42-28-25(37)22(34)19(33)13-40-28)24(36)23(35)26(38)30(31,4)17(16)7-8-29(18,21)3/h14-28,33-39H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20+,21+,22+,23-,24+,25-,26-,27+,28+,29+,30+,31+,32-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@]6([C@@]5([C@@H]([C@@H]([C@@H]([C@@H]6O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)C)O)C)C)OC1 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tupistra Wattii (Plant) Rel Props:Source_db:cmaup_ingredients