ethyl (2S,3S,4R,5R,6R)-6-[[(3S,6aR,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate
PubChem CID: 6326118
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| Topological Polar Surface Area | 360.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 78.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | ethyl (2S,3S,4R,5R,6R)-6-[[(3S,6aR,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C55H88O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PBUREJWAFGXNHN-LVTWBCLTSA-N |
| Fcsp3 | 0.9272727272727272 |
| Logs | -3.478 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.882 |
| Compound Name | ethyl (2S,3S,4R,5R,6R)-6-[[(3S,6aR,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1116.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1116.57 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1117.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.6999732000000085 |
| Inchi | InChI=1S/C55H88O23/c1-9-70-44(68)43-42(76-45-37(64)32(59)26(58)23-71-45)41(75-46-38(65)35(62)33(60)27(21-56)72-46)40(67)48(77-43)74-31-13-14-52(6)29(51(31,4)5)12-15-54(8)30(52)11-10-24-25-20-50(2,3)16-18-55(25,19-17-53(24,54)7)49(69)78-47-39(66)36(63)34(61)28(22-57)73-47/h10,25-43,45-48,56-67H,9,11-23H2,1-8H3/t25?,26-,27-,28-,29?,30?,31+,32+,33-,34-,35+,36+,37-,38-,39-,40-,41-,42+,43+,45-,46+,47+,48-,52+,53?,54-,55+/m1/s1 |
| Smiles | CCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]4(C3CC=C5C4(CC[C@@]6(C5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Taibaiensis (Plant) Rel Props:Source_db:cmaup_ingredients