(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162844207
Connections displayed (default: 10).
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| Topological Polar Surface Area | 197.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| 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-2-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C39H64O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZUTULEYYCYQRIK-BFIMYRRTSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.786 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.038 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 740.435 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 740.435 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 740.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.663153600000001 |
| Inchi | InChI=1S/C39H64O13/c1-18-28-26(52-39(18)12-7-20(15-40)17-47-39)14-25-23-6-5-21-13-22(8-10-37(21,3)24(23)9-11-38(25,28)4)49-36-34(32(45)29(42)19(2)48-36)51-35-33(46)31(44)30(43)27(16-41)50-35/h18-36,40-46H,5-17H2,1-4H3/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]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@H](C5)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@]18CC[C@@H](CO8)CO |
| 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