Celestrol methyl ester
PubChem CID: 10004662
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| Compound Synonyms | Celestrol methyl ester, CHEMBL4207055, JFACETXYABVHFD-RKHSXEAASA-N, BDBM50450775, BCP0726000093, 3-Hydroxy-9.beta.,13.alpha.-dimethyl-2-oxo-24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-oic acid, methyl ester, methyl (2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C30H40O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JFACETXYABVHFD-RKHSXEAASA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.989 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.557 |
| Compound Name | Celestrol methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 464.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.538905200000002 |
| Inchi | InChI=1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23?,26-,27-,28+,29-,30+/m1/s1 |
| Smiles | CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5(C4C[C@](CC5)(C)C(=O)OC)C)C)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catha Edulis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crossopetalum Gaumeri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Maytenus Canariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Primula Elatior (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pristimera Indica (Plant) Rel Props:Source_db:cmaup_ingredients