(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162901652
Connections displayed (default: 10).
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| Topological Polar Surface Area | 177.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C39H64O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UXQHEFSCBHNPKK-JECBATMWSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.332 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.93 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 724.44 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 724.44 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 724.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.398559800000003 |
| Inchi | InChI=1S/C39H64O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)29(41)20(3)47-36)50-35-33(45)31(43)30(42)27(16-40)49-35/h18-36,40-45H,6-17H2,1-5H3/t18-,19-,20-,21+,22-,23+,24-,25-,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36-,37-,38-,39+/m0/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@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)OC1 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Homalanthus Acuminatus (Plant) Rel Props:Source_db:cmaup_ingredients