(2R,3R,4S,5S,6R)-2-[[(1R,2S,4aS,5R,6R,8aR)-1-(hydroxymethyl)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a,6-trimethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 163025692
Connections displayed (default: 10).
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| Topological Polar Surface Area | 219.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 986.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1R,2S,4aS,5R,6R,8aR)-1-(hydroxymethyl)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a,6-trimethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C31H54O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VQBUDTNPBWKQNY-JSIYMBATSA-N |
| Fcsp3 | 0.935483870967742 |
| Logs | -2.899 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.475 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(1R,2S,4aS,5R,6R,8aR)-1-(hydroxymethyl)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a,6-trimethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.356 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 634.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5233120000000024 |
| Inchi | InChI=1S/C31H54O13/c1-6-28(2,40)10-7-19-29(3)11-9-20(43-27-25(39)23(37)22(36)17(13-32)42-27)30(4,15-33)18(29)8-12-31(19,5)44-26-24(38)21(35)16(34)14-41-26/h6,16-27,32-40H,1,7-15H2,2-5H3/t16-,17+,18+,19+,20-,21-,22+,23-,24+,25+,26-,27-,28+,29-,30-,31+/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]([C@@H]2CC[C@@](C)(C=C)O)(C)O[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)(C)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Skimmia Reevesiana (Plant) Rel Props:Source_db:cmaup_ingredients