(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aS,6aR,6bS,8aR,9R,10R,11S,12aS,14aR,14bS)-9-hydroxy-4,11-bis(hydroxymethyl)-6a,6b,8a,10,11,14b-hexamethyl-2,3,4,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-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: 162856449
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| Topological Polar Surface Area | 315.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1820.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aS,6aR,6bS,8aR,9R,10R,11S,12aS,14aR,14bS)-9-hydroxy-4,11-bis(hydroxymethyl)-6a,6b,8a,10,11,14b-hexamethyl-2,3,4,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-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 | 1.0 |
| Molecular Formula | C48H78O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QOSXVWDNTXBQDI-RGWFWEJKSA-N |
| Fcsp3 | 0.9375 |
| Logs | -3.259 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.392 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aS,6aR,6bS,8aR,9R,10R,11S,12aS,14aR,14bS)-9-hydroxy-4,11-bis(hydroxymethyl)-6a,6b,8a,10,11,14b-hexamethyl-2,3,4,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-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 | 958.514 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 958.514 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 959.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.756624600000004 |
| Inchi | InChI=1S/C48H78O19/c1-20-39(59)46(5)14-15-47(6)24(25(46)16-44(20,3)19-51)8-9-28-45(4)12-11-26(22(17-49)23(45)10-13-48(28,47)7)63-42-38(34(57)33(56)36(65-42)40(60)61)67-43-37(32(55)30(53)27(18-50)64-43)66-41-35(58)31(54)29(52)21(2)62-41/h8,20-23,25-39,41-43,49-59H,9-19H2,1-7H3,(H,60,61)/t20-,21-,22+,23-,25-,26-,27+,28+,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,39+,41-,42+,43-,44+,45-,46+,47+,48+/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@H]5CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)[C@@H]2C[C@]1(C)CO)C)C)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pyrola Japonica (Plant) Rel Props:Source_db:cmaup_ingredients