(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-4a,4b,7,7,10a-pentamethyl-5'-[(2S,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-yl]spiro[3,4,5,6,6a,8,9,10,10b,11-decahydro-1H-chrysene-2,3'-oxolane]-2'-one
PubChem CID: 163031059
Connections displayed (default: 10).
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| Topological Polar Surface Area | 304.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1800.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| 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-4a,4b,7,7,10a-pentamethyl-5'-[(2S,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-yl]spiro[3,4,5,6,6a,8,9,10,10b,11-decahydro-1H-chrysene-2,3'-oxolane]-2'-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C47H76O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMBMWFJZQDFRLG-SBYSKOGNSA-N |
| Fcsp3 | 0.9361702127659576 |
| Logs | -2.982 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.458 |
| 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-4a,4b,7,7,10a-pentamethyl-5'-[(2S,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-yl]spiro[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 | 944.498 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 944.498 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 945.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.137157200000004 |
| Inchi | InChI=1S/C47H76O19/c1-19(20(2)61-39-35(57)33(55)31(53)26(17-48)63-39)25-16-47(42(59)64-25)14-13-45(7)22(37(47)58)9-10-28-44(6)15-23(49)38(43(4,5)27(44)11-12-46(28,45)8)66-41-36(30(52)24(50)18-60-41)65-40-34(56)32(54)29(51)21(3)62-40/h9,19-21,23-41,48-58H,10-18H2,1-8H3/t19-,20+,21-,23+,24+,25+,26+,27-,28+,29-,30-,31+,32+,33-,34+,35+,36+,37-,38-,39+,40-,41-,44-,45+,46+,47+/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@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marrubium Peregrinum (Plant) Rel Props:Source_db:cmaup_ingredients