(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID: 162890791
Connections displayed (default: 10).
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| Topological Polar Surface Area | 410.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 83.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 31.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C57H90O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BYBNLTUPSXGVAV-QVOCWRIRSA-N |
| Fcsp3 | 0.9298245614035088 |
| Logs | -3.083 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.062 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1190.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1190.57 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1191.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.207390200000006 |
| Inchi | InChI=1S/C57H90O26/c1-22-41(79-47-40(70)42(27(60)21-75-47)80-46-37(67)32(62)25(58)19-74-46)36(66)39(69)48(77-22)82-44-33(63)26(59)20-76-50(44)83-51(73)57-16-15-52(2,3)17-24(57)23-9-10-29-54(6)13-12-31(78-49-38(68)34(64)35(65)43(81-49)45(71)72)53(4,5)28(54)11-14-55(29,7)56(23,8)18-30(57)61/h9,22,24-44,46-50,58-70H,10-21H2,1-8H3,(H,71,72)/t22-,24-,25+,26+,27+,28-,29+,30+,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44+,46-,47-,48-,49+,50-,54-,55+,56+,57+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@@H]6[C@]7(CC[C@@H](C([C@@H]7CC[C@]6([C@@]5(C[C@H]4O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)C)(C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Breynia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients