(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1S,2S,4S,6S,7S,8R,9R,12S,13S,16R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-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]icos-18-en-16-yl]oxy]oxan-2-yl]methoxy]-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 163076269
Connections displayed (default: 10).
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| Topological Polar Surface Area | 425.0 |
|---|---|
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 83.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 35.0 |
| Iupac Name | (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1S,2S,4S,6S,7S,8R,9R,12S,13S,16R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-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]icos-18-en-16-yl]oxy]oxan-2-yl]methoxy]-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -3.8 |
| Molecular Formula | C56H92O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BTKYWGCMCQREJD-BNMQZSRQSA-N |
| Fcsp3 | 0.9642857142857144 |
| Logs | -3.002 |
| Rotatable Bond Count | 17.0 |
| Logd | 1.069 |
| Compound Name | (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1S,2S,4S,6S,7S,8R,9R,12S,13S,16R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-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]icos-18-en-16-yl]oxy]oxan-2-yl]methoxy]-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1196.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1196.58 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1197.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 35.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7285150000000087 |
| Inchi | InChI=1S/C56H92O27/c1-21(18-73-49-43(68)40(65)37(62)31(16-57)78-49)8-13-56(72)22(2)34-30(83-56)15-28-26-7-6-24-14-25(9-11-54(24,4)27(26)10-12-55(28,34)5)77-52-45(70)41(66)38(63)33(80-52)20-75-53-48(82-51-44(69)39(64)35(60)23(3)76-51)46(71)47(32(17-58)79-53)81-50-42(67)36(61)29(59)19-74-50/h6,21-23,25-53,57-72H,7-20H2,1-5H3/t21-,22+,23+,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+,53+,54-,55-,56+/m1/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(CC[C@H](C5)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O[C@@H]8[C@H]([C@@H]([C@H](CO8)O)O)O)O)O[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)C)C)O[C@]1(CC[C@@H](C)CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)O |
| Nring | 10.0 |
| 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