21-Oxopristimerine
PubChem CID: 50907761
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| Compound Synonyms | 21-Oxopristimerine, CHEMBL1651337, methyl (2S,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,11-dioxo-4,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (2S,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,11-dioxo-4,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C30H38O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MTZSYUQVIKIBDX-KLGNMXTRSA-N |
| Fcsp3 | 0.6333333333333333 |
| Logs | -4.334 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.279 |
| Compound Name | 21-Oxopristimerine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 478.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.0207998000000025 |
| Inchi | InChI=1S/C30H38O5/c1-17-18-8-9-21-27(3,19(18)14-20(31)24(17)33)11-13-30(6)22-15-28(4,25(34)35-7)23(32)16-26(22,2)10-12-29(21,30)5/h8-9,14,22,33H,10-13,15-16H2,1-7H3/t22-,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([C@H]4C[C@](C(=O)C5)(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 Maytenus Retusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all