(1S,2R,4aR,6aR,6aR,6bR,8R,8aR,10S,12aR,14bR)-10-acetyloxy-8-hydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid
PubChem CID: 42637416
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL559981 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,4aR,6aR,6aR,6bR,8R,8aR,10S,12aR,14bR)-10-acetyloxy-8-hydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C32H50O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SRJORNAVYODBHA-TUNXMCLASA-N |
| Fcsp3 | 0.875 |
| Logs | -4.67 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.098 |
| Compound Name | (1S,2R,4aR,6aR,6aR,6bR,8R,8aR,10S,12aR,14bR)-10-acetyloxy-8-hydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 514.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.104831400000001 |
| Inchi | InChI=1S/C32H50O5/c1-18-11-13-29(6)15-16-32(27(35)36)21(25(29)19(18)2)9-10-23-30(7)14-12-24(37-20(3)33)28(4,5)26(30)22(34)17-31(23,32)8/h9,18-19,22-26,34H,10-17H2,1-8H3,(H,35,36)/t18-,19+,22-,23-,24+,25+,26+,29-,30-,31-,32-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)O)C)[C@@H]2[C@H]1C)C(=O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astilbe Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all