(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S)-2-[(2S,3R,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8-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]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162912099
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| Topological Polar Surface Area | 237.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | (2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S)-2-[(2S,3R,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8-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]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C48H80O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RBNKCFKJGUKLHA-BHEBNNRVSA-N |
| Fcsp3 | 0.9583333333333334 |
| Logs | -4.017 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.06 |
| Compound Name | (2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S)-2-[(2S,3R,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8-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]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 896.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 896.55 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 897.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.488848599999995 |
| Inchi | InChI=1S/C48H80O15/c1-23-21-58-42(39(32(23)52)63-41-36(56)34(54)33(53)27(20-49)60-41)62-38-24(2)59-40(37(57)35(38)55)61-31-13-14-45(7)28(44(31,5)6)12-15-46(8)29(45)11-10-25-26-18-43(3,4)16-17-48(26,22-50)30(51)19-47(25,46)9/h10,23-24,26-42,49-57H,11-22H2,1-9H3/t23-,24-,26-,27+,28-,29+,30-,31-,32-,33-,34-,35-,36+,37+,38-,39+,40-,41+,42+,45-,46+,47+,48+/m0/s1 |
| Smiles | C[C@H]1CO[C@@H]([C@@H]([C@H]1O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)O)O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(C[C@@H]([C@@]8([C@H]7CC(CC8)(C)C)CO)O)C)C)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhodiola Sacra (Plant) Rel Props:Source_db:cmaup_ingredients