decyl (2S,3S,4S,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]-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID: 6326120
Connections displayed (default: 10).
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| Topological Polar Surface Area | 222.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | decyl (2S,3S,4S,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]-3,4,5-trihydroxyoxane-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 9.2 |
| Molecular Formula | C52H86O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZQZGNHIPULQVSN-PSDYVQPESA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -4.327 |
| Rotatable Bond Count | 17.0 |
| Logd | 4.883 |
| Compound Name | decyl (2S,3S,4S,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]-3,4,5-trihydroxyoxane-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 934.602 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 934.602 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 935.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.287325200000003 |
| Inchi | InChI=1S/C52H86O14/c1-9-10-11-12-13-14-15-16-27-62-43(60)42-39(57)38(56)41(59)45(65-42)64-35-20-21-49(6)33(48(35,4)5)19-22-51(8)34(49)18-17-30-31-28-47(2,3)23-25-52(31,26-24-50(30,51)7)46(61)66-44-40(58)37(55)36(54)32(29-53)63-44/h17,31-42,44-45,53-59H,9-16,18-29H2,1-8H3/t31?,32-,33?,34?,35+,36-,37+,38+,39+,40-,41-,42+,44+,45-,49+,50?,51-,52+/m1/s1 |
| Smiles | CCCCCCCCCCOC(=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)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Taibaiensis (Plant) Rel Props:Source_db:cmaup_ingredients