(2S,3R,4R,5S,6R)-2-[[(3S,5R,8S,9S,10R,12S,13S,14R,17S)-12-hydroxy-17-[(2S,5R)-5-hydroxy-6-methyl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162979818
Connections displayed (default: 10).
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| Topological Polar Surface Area | 239.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (2S,3R,4R,5S,6R)-2-[[(3S,5R,8S,9S,10R,12S,13S,14R,17S)-12-hydroxy-17-[(2S,5R)-5-hydroxy-6-methyl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C42H72O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJUDHUMABIRGHD-FYNDCVKXSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -3.727 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.826 |
| Compound Name | (2S,3R,4R,5S,6R)-2-[[(3S,5R,8S,9S,10R,12S,13S,14R,17S)-12-hydroxy-17-[(2S,5R)-5-hydroxy-6-methyl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 800.492 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 800.492 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 801.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.982948800000006 |
| Inchi | InChI=1S/C42H72O14/c1-20(2)22(45)10-16-42(8,56-37-35(52)33(50)31(48)25(19-44)54-37)21-9-14-41(7)29(21)23(46)17-27-39(5)13-12-28(38(3,4)26(39)11-15-40(27,41)6)55-36-34(51)32(49)30(47)24(18-43)53-36/h21-37,43-52H,1,9-19H2,2-8H3/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](CC[C@@](C)([C@H]1CC[C@@]2([C@H]1[C@H](C[C@@H]3[C@@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O |
| Nring | 6.0 |
| 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