23-Nor-Blepharodol
PubChem CID: 53320826
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| Compound Synonyms | 23-Nor-Blepharodol, CHEMBL1651340, 2,3-Dihydroxy-6-oxo-23,24-dinorfriedela-1(10),2,4-triene-29-Oate methyl ester, methyl (2R,4aS,6aR,6aR,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,6b,7,13,14,14b-decahydropicene-2-carboxylate |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 886.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (2R,4aS,6aR,6aR,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,6b,7,13,14,14b-decahydropicene-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C29H40O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YJMMRSBOXDGBDW-ZVHYNVNXSA-N |
| Fcsp3 | 0.7241379310344828 |
| Logs | -5.091 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.616 |
| Compound Name | 23-Nor-Blepharodol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 468.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.9840190352941205 |
| Inchi | InChI=1S/C29H40O5/c1-25-7-8-26(2,24(33)34-6)16-23(25)29(5)12-10-27(3)18-14-21(32)20(31)13-17(18)19(30)15-22(27)28(29,4)11-9-25/h13-14,22-23,31-32H,7-12,15-16H2,1-6H3/t22?,23-,25-,26-,27+,28-,29+/m1/s1 |
| Smiles | C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@@]4(C([C@]3(CC2)C)CC(=O)C5=CC(=C(C=C54)O)O)C)C)(C)C(=O)OC |
| 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