(1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 101696501
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C36H58O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MXQDZWQIRGRELN-ZPRJXLKYSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.815 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.86 |
| Compound Name | (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.408 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 634.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.0098762000000026 |
| Inchi | InChI=1S/C36H58O9/c1-18-11-14-36(30(41)42)16-15-33(6)20(27(36)35(18,8)43)9-10-23-32(5)17-21(37)28(31(3,4)22(32)12-13-34(23,33)7)45-29-26(40)25(39)24(38)19(2)44-29/h9,18-19,21-29,37-40,43H,10-17H2,1-8H3,(H,41,42)/t18-,19-,21-,22+,23-,24-,25+,26-,27-,28+,29+,32+,33-,34-,35-,36+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pedicularis Muscicola (Plant) Rel Props:Source_db:cmaup_ingredients