(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,20S)-20-hydroxy-5'-(hydroxymethyl)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 101855149
Connections displayed (default: 10).
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| Topological Polar Surface Area | 217.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,20S)-20-hydroxy-5'-(hydroxymethyl)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C40H64O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCLGODFTDIEOAX-NKDIVMDQSA-N |
| Fcsp3 | 0.95 |
| Logs | -3.668 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.949 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,20S)-20-hydroxy-5'-(hydroxymethyl)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 768.43 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 768.43 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 768.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.520115600000001 |
| Inchi | InChI=1S/C40H64O14/c1-18-28-25(54-40(18)11-10-37(3,16-42)17-49-40)14-23-27-22(7-9-39(23,28)5)38(4)8-6-21(12-20(38)13-24(27)43)51-36-33(48)31(46)34(26(15-41)52-36)53-35-32(47)30(45)29(44)19(2)50-35/h13,18-19,21-36,41-48H,6-12,14-17H2,1-5H3/t18-,19-,21-,22-,23-,24+,25-,26+,27+,28-,29-,30+,31+,32+,33+,34+,35-,36+,37+,38-,39-,40+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O)C)O)C)O[C@]18CC[C@](CO8)(C)CO |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Septemloba (Plant) Rel Props:Source_db:cmaup_ingredients