(1S,2R,4aS,4bR,5'R,6aR,8R,9R,10aR,10bR)-8-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,9-dihydroxy-5'-[(2S,3R)-3-hydroxybutan-2-yl]-4a,4b,7,7,10a-pentamethylspiro[3,4,5,6,6a,8,9,10,10b,11-decahydro-1H-chrysene-2,3'-oxolane]-2'-one
PubChem CID: 163193218
Connections displayed (default: 10).
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| Topological Polar Surface Area | 225.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (1S,2R,4aS,4bR,5'R,6aR,8R,9R,10aR,10bR)-8-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,9-dihydroxy-5'-[(2S,3R)-3-hydroxybutan-2-yl]-4a,4b,7,7,10a-pentamethylspiro[3,4,5,6,6a,8,9,10,10b,11-decahydro-1H-chrysene-2,3'-oxolane]-2'-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C41H66O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LIKRVSRGVHKMEC-YXTUUYNDSA-N |
| Fcsp3 | 0.926829268292683 |
| Logs | -3.682 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.122 |
| Compound Name | (1S,2R,4aS,4bR,5'R,6aR,8R,9R,10aR,10bR)-8-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,9-dihydroxy-5'-[(2S,3R)-3-hydroxybutan-2-yl]-4a,4b,7,7,10a-pentamethylspiro[3,4,5,6,6a,8,9,10,10b,11-decahydro-1H-chrysene-2,3'-oxolane]-2'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 782.445 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 782.445 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 783.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.337883000000004 |
| Inchi | InChI=1S/C41H66O14/c1-18(19(2)42)24-16-41(36(50)53-24)14-13-39(7)21(32(41)49)9-10-26-38(6)15-22(43)33(37(4,5)25(38)11-12-40(26,39)8)55-35-31(28(46)23(44)17-51-35)54-34-30(48)29(47)27(45)20(3)52-34/h9,18-20,22-35,42-49H,10-17H2,1-8H3/t18-,19+,20-,22+,23+,24+,25-,26+,27-,28-,29+,30+,31+,32-,33-,34-,35-,38-,39+,40+,41+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3[C@@H](C[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@]7([C@H]6O)C[C@@H](OC7=O)[C@@H](C)[C@@H](C)O)C)C)C)O)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marrubium Peregrinum (Plant) Rel Props:Source_db:cmaup_ingredients