(2S,3S,4R,5R,6R)-2-[[(1R,2S,5R,7S,10S,11S,13R,15R,17S,18S,21S)-1,2,6,6,10,17-hexamethyl-15-(2-methylprop-1-enyl)-17-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicosan-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 163030966
Connections displayed (default: 10).
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| Topological Polar Surface Area | 208.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (2S,3S,4R,5R,6R)-2-[[(1R,2S,5R,7S,10S,11S,13R,15R,17S,18S,21S)-1,2,6,6,10,17-hexamethyl-15-(2-methylprop-1-enyl)-17-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicosan-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C42H70O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXXZFHABSSZFHB-ZYSVINCVSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -4.095 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.435 |
| Compound Name | (2S,3S,4R,5R,6R)-2-[[(1R,2S,5R,7S,10S,11S,13R,15R,17S,18S,21S)-1,2,6,6,10,17-hexamethyl-15-(2-methylprop-1-enyl)-17-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicosan-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 782.482 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 782.482 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 783.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.683355800000005 |
| Inchi | InChI=1S/C42H70O13/c1-20(2)15-21-17-42(8,55-37-35(50)33(48)31(46)25(19-44)53-37)22-9-13-41(7)29(22)23(51-21)16-27-39(5)12-11-28(38(3,4)26(39)10-14-40(27,41)6)54-36-34(49)32(47)30(45)24(18-43)52-36/h15,21-37,43-50H,9-14,16-19H2,1-8H3/t21-,22-,23+,24+,25+,26-,27-,28-,29+,30-,31+,32+,33-,34-,35+,36+,37+,39+,40-,41+,42-/m0/s1 |
| Smiles | CC(=C[C@H]1C[C@]([C@H]2CC[C@@]3([C@H]2[C@H](O1)C[C@@H]4[C@@]3(CC[C@@H]5[C@]4(CC[C@@H](C5(C)C)O[C@@H]6[C@H]([C@@H]([C@H]([C@H](O6)CO)O)O)O)C)C)C)(C)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Muelleriana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Cina (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Coreopsis Nodosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dacrydium Cupressinum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Glycine Tomentella (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Haematococcus Lacustris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Nicotiana Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Panax Schinseng (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Passiflora Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Senecio Paludaffinis (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Trigonella Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Tripolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Uvaria Calamistrata (Plant) Rel Props:Source_db:cmaup_ingredients