(3S,4aR,6aS,6bR,9R,10R,11S,12aR)-3,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 9986931
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| Topological Polar Surface Area | 197.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (3S,4aR,6aS,6bR,9R,10R,11S,12aR)-3,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C36H58O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XARTTWLFBGJXMU-LGXXGBBLSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.138 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.164 |
| Compound Name | (3S,4aR,6aS,6bR,9R,10R,11S,12aR)-3,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 666.398 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 666.398 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 666.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.124963800000004 |
| Inchi | InChI=1S/C36H58O11/c1-31(2)13-19-18-7-8-23-32(3)14-20(39)28(47-29-27(43)26(42)25(41)21(16-37)46-29)33(4,17-38)22(32)9-10-35(23,6)34(18,5)11-12-36(19,30(44)45)15-24(31)40/h7,19-29,37-43H,8-17H2,1-6H3,(H,44,45)/t19?,20-,21+,22?,23?,24-,25+,26-,27+,28-,29-,32-,33-,34+,35+,36+/m0/s1 |
| Smiles | C[C@@]12CCC3[C@@](C1CC=C4[C@]2(CC[C@@]5(C4CC([C@H](C5)O)(C)C)C(=O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Luffa Aegyptiaca (Plant) Rel Props:Source_db:cmaup_ingredients