(2R,3S,4R,5R,6S)-2-[(2S,3R,4R,5S,6S)-4-hydroxy-6-[[(1S,2R,4S,6R,7S,8R,9S,12R,13S,15S,16S,18R)-15-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-2-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 162933905
Connections displayed (default: 10).
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| Topological Polar Surface Area | 355.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1890.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 33.0 |
| Iupac Name | (2R,3S,4R,5R,6S)-2-[(2S,3R,4R,5S,6S)-4-hydroxy-6-[[(1S,2R,4S,6R,7S,8R,9S,12R,13S,15S,16S,18R)-15-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-2-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C52H88O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DNTMNGQLERXHNH-FTFGAQLDSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.356 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.135 |
| Compound Name | (2R,3S,4R,5R,6S)-2-[(2S,3R,4R,5S,6S)-4-hydroxy-6-[[(1S,2R,4S,6R,7S,8R,9S,12R,13S,15S,16S,18R)-15-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-2-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1080.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1080.57 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1081.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 33.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.005668600000005 |
| Inchi | InChI=1S/C52H88O23/c1-20(19-67-46-40(62)39(61)36(58)31(17-53)71-46)10-13-52(66-7)21(2)33-30(75-52)15-27-25-9-8-24-14-29(28(55)16-51(24,6)26(25)11-12-50(27,33)5)70-49-45(74-48-42(64)38(60)35(57)23(4)69-48)43(65)44(32(18-54)72-49)73-47-41(63)37(59)34(56)22(3)68-47/h20-49,53-65H,8-19H2,1-7H3/t20-,21-,22-,23-,24+,25-,26+,27+,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50-,51-,52+/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[C@H]5[C@@]4(C[C@@H]([C@H](C5)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)CO)O)O)O)OC |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Megistocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Geranium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lagerstroemia Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Persea Kusanoi (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Senecio Isatideus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:cmaup_ingredients