methyl (2S,4aR,6bR,12aR)-4-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylate
PubChem CID: 5320899
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 980.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (2S,4aR,6bR,12aR)-4-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C31H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GSCDCVRGFONNJZ-HJLZPXIZSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -5.276 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.272 |
| Compound Name | methyl (2S,4aR,6bR,12aR)-4-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 484.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.587770200000003 |
| Inchi | InChI=1S/C31H48O4/c1-26(2)21-11-14-31(7)22(29(21,5)13-12-23(26)32)10-9-19-20-17-27(3,25(34)35-8)18-24(33)28(20,4)15-16-30(19,31)6/h9,20-22,24,33H,10-18H2,1-8H3/t20?,21?,22?,24?,27-,28+,29-,30?,31+/m0/s1 |
| Smiles | C[C@]12CCC(=O)C(C1CC[C@@]3(C2CC=C4C3(CC[C@@]5(C4C[C@](CC5O)(C)C(=O)OC)C)C)C)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Regelii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients