(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-2-[[(3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13R,13aR,13bS)-4,13-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-methylidene-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 101203690
Connections displayed (default: 10).
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| Topological Polar Surface Area | 179.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-2-[[(3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13R,13aR,13bS)-4,13-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-methylidene-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C39H64O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OXJDWSLZGBHGCI-SWOQWBBPSA-N |
| Fcsp3 | 0.9487179487179488 |
| Logs | -4.126 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.863 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-2-[[(3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13R,13aR,13bS)-4,13-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-methylidene-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 708.445 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 708.445 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 708.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.873966000000004 |
| Inchi | InChI=1S/C39H64O11/c1-18-9-12-37(6)26(18)21(41)16-39(8)32(37)20(40)15-24-36(5)13-11-25(35(3,4)23(36)10-14-38(24,39)7)49-34-31(28(44)22(42)17-47-34)50-33-30(46)29(45)27(43)19(2)48-33/h19-34,40-46H,1,9-17H2,2-8H3/t19-,20+,21-,22+,23-,24+,25-,26+,27-,28-,29+,30+,31+,32+,33-,34-,36-,37-,38+,39+/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]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4C[C@H]([C@H]6[C@]5(C[C@@H]([C@@H]7[C@@]6(CCC7=C)C)O)C)O)C)C)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mollugo Spergula (Plant) Rel Props:Source_db:cmaup_ingredients