(1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-hydroxy-11-methoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
PubChem CID: 101615129
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 923.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-hydroxy-11-methoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C31H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WIWWMHZKGABCLO-OKUTUCSLSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -5.068 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.071 |
| Compound Name | (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-hydroxy-11-methoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.079069400000002 |
| Inchi | InChI=1S/C31H50O4/c1-18-11-14-31(26(33)34)16-15-29(6)20(24(31)19(18)2)9-10-23-28(5)17-21(35-8)25(32)27(3,4)22(28)12-13-30(23,29)7/h9,18-19,21-25,32H,10-17H2,1-8H3,(H,33,34)/t18-,19+,21-,22+,23-,24+,25+,28+,29-,30-,31+/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)OC)C)C)[C@@H]2[C@H]1C)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Casimiroa Tetrameria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cissus Quinquefolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Colchicum Speciosum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Heliomeris Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligularia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rosa Laevigata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Sinuatus (Plant) Rel Props:Source_db:cmaup_ingredients