methyl (2S,3S,4S,5R,6R)-6-[[(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-hydroxy-8a-(hydroxymethyl)-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]-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate
PubChem CID: 163045845
Connections displayed (default: 10).
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| Topological Polar Surface Area | 264.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1780.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | methyl (2S,3S,4S,5R,6R)-6-[[(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-hydroxy-8a-(hydroxymethyl)-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]-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C48H78O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NSIWXUNXEYBCMD-YDWOUDIXSA-N |
| Fcsp3 | 0.9375 |
| Logs | -3.896 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.389 |
| Compound Name | methyl (2S,3S,4S,5R,6R)-6-[[(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-hydroxy-8a-(hydroxymethyl)-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]-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 926.524 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 926.524 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 927.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.852736999999999 |
| Inchi | InChI=1S/C48H78O17/c1-22-29(51)31(53)35(57)41(61-22)62-26-20-60-40(34(56)30(26)52)64-37-33(55)32(54)36(39(58)59-9)63-42(37)65-38-25(50)19-45(6)27(44(38,4)5)12-13-47(8)28(45)11-10-23-24-18-43(2,3)14-16-48(24,21-49)17-15-46(23,47)7/h10,22,24-38,40-42,49-57H,11-21H2,1-9H3/t22-,24-,25-,26+,27-,28+,29-,30-,31+,32-,33-,34+,35+,36-,37+,38-,40-,41-,42-,45-,46+,47+,48+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4[C@H](C[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8)(C)C)CO)C)C)C)O)C(=O)OC)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Sphaerocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erythrina Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Helichrysum Drakensbergense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Piper Divaricatum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Prosopis Africana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Prunus Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Richteria Pyrethroides (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Santolina Pectinata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Satureja Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients