(1S,2S,4S,4'S,5'S,6R,7S,8R,9S,12S,13S,14S,15S,16S,17S,18R,20R)-14,15,16,17,18,20-hexahydroxy-5',7,9,13-tetramethyl-4'-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
PubChem CID: 101228123
Connections displayed (default: 10).
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| Topological Polar Surface Area | 256.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (1S,2S,4S,4'S,5'S,6R,7S,8R,9S,12S,13S,14S,15S,16S,17S,18R,20R)-14,15,16,17,18,20-hexahydroxy-5',7,9,13-tetramethyl-4'-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C33H52O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HRWWAAUAZDITCB-PYGYFUJLSA-N |
| Fcsp3 | 0.9696969696969696 |
| Logs | -4.908 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.802 |
| Compound Name | (1S,2S,4S,4'S,5'S,6R,7S,8R,9S,12S,13S,14S,15S,16S,17S,18R,20R)-14,15,16,17,18,20-hexahydroxy-5',7,9,13-tetramethyl-4'-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 688.331 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 688.331 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 688.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.683836800000005 |
| Inchi | InChI=1S/C33H52O15/c1-11-10-45-32(8-16(11)46-29-25(40)22(37)20(35)17(9-34)47-29)12(2)19-15(48-32)7-14-18-13(5-6-30(14,19)3)31(4)26(41)23(38)24(39)28(43)33(31,44)27(42)21(18)36/h11-26,28-29,34-41,43-44H,5-10H2,1-4H3/t11-,12-,13-,14-,15-,16-,17+,18+,19-,20+,21+,22-,23+,24-,25+,26+,28-,29+,30-,31-,32+,33-/m0/s1 |
| Smiles | C[C@H]1CO[C@@]2(C[C@@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[C@H]([C@H]4[C@@H](O2)C[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@H](C(=O)[C@]7([C@@]6([C@@H]([C@@H]([C@@H]([C@@H]7O)O)O)O)C)O)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tupistra Wattii (Plant) Rel Props:Source_db:cmaup_ingredients