(2R,3R,4S,5S,6R)-2-[(2S)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-14,16-dihydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 163093610
Connections displayed (default: 10).
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| Topological Polar Surface Area | 158.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-14,16-dihydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C34H56O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GHOACOKPHWTSLQ-CAYKSLNOSA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -4.164 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.638 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-14,16-dihydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.387 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 624.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8490344000000025 |
| Inchi | InChI=1S/C34H56O10/c1-17(16-42-31-30(40)29(39)28(38)25(15-35)43-31)8-11-34(41-5)18(2)27-24(44-34)14-23-21-7-6-19-12-20(36)13-26(37)33(19,4)22(21)9-10-32(23,27)3/h6,17-18,20-31,35-40H,7-16H2,1-5H3/t17-,18-,20+,21+,22-,23-,24-,25+,26+,27-,28+,29-,30+,31+,32-,33-,34+/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)C)O[C@@]1(CC[C@H](C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coriaria Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhodiola Rosea (Plant) Rel Props:Source_db:cmaup_ingredients