(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-6-methyloxane-3,4,5-triol
PubChem CID: 21630155
Connections displayed (default: 10).
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| Topological Polar Surface Area | 228.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C39H64O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OTZUXOLUVOWNBX-BGENCMGISA-N |
| Fcsp3 | 0.9487179487179488 |
| Logs | -3.612 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.231 |
| Compound Name | (2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 756.43 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 756.43 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 756.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.575247400000003 |
| Inchi | InChI=1S/C39H64O14/c1-17(16-49-35-33(46)32(45)30(43)26(15-40)51-35)8-11-39(48)18(2)28-25(53-39)14-24-22-7-6-20-12-21(41)13-27(38(20,5)23(22)9-10-37(24,28)4)52-36-34(47)31(44)29(42)19(3)50-36/h6,17-19,21-36,40-48H,7-16H2,1-5H3/t17-,18-,19+,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=C5[C@@]4([C@@H](C[C@@H](C5)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhodiola Rosea (Plant) Rel Props:Source_db:cmaup_ingredients