(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,11S,12aS,14aR,14bR)-9,10-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-11-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
PubChem CID: 162936418
Connections displayed (default: 10).
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| Topological Polar Surface Area | 415.0 |
|---|---|
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 79.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 32.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,11S,12aS,14aR,14bR)-9,10-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-11-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C54H88O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BEEJZTKKIGKODU-NQLGLYBNSA-N |
| Fcsp3 | 0.9444444444444444 |
| Logs | -5.792 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.356 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,11S,12aS,14aR,14bR)-9,10-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-11-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1136.56 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1136.56 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 1137.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.018792600000003 |
| Inchi | InChI=1S/C54H88O25/c1-21-29(58)32(61)38(67)46(73-21)78-40-34(63)31(60)25(18-56)75-47(40)79-41-36(65)35(64)39(44(70)71)77-48(41)76-28-11-12-51(4)26(52(28,5)19-57)10-13-54(7)27(51)9-8-22-23-16-49(2,42(68)43(69)50(23,3)14-15-53(22,54)6)20-72-45-37(66)33(62)30(59)24(17-55)74-45/h8,21,23-43,45-48,55-69H,9-20H2,1-7H3,(H,70,71)/t21-,23-,24+,25+,26+,27+,28-,29-,30+,31-,32+,33-,34-,35-,36-,37+,38+,39-,40+,41+,42-,43+,45+,46-,47-,48+,49-,50+,51-,52+,53+,54+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@@]([C@H]([C@H]8O)O)(C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Wiedemannianus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bertya Dimerostigma (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Delphinium Barbeyi (Plant) Rel Props:Source_db:cmaup_ingredients