methyl (3R,4bR,6aR,7Z,10bR,12aS)-8-acetyl-7-(2-methoxy-2-oxoethylidene)-3,4b,6a,10b,12a-pentamethyl-1,2,4,4a,5,6,11,12-octahydrochrysene-3-carboxylate
PubChem CID: 44423016
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| Compound Synonyms | CHEMBL389695 |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (3R,4bR,6aR,7Z,10bR,12aS)-8-acetyl-7-(2-methoxy-2-oxoethylidene)-3,4b,6a,10b,12a-pentamethyl-1,2,4,4a,5,6,11,12-octahydrochrysene-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C30H42O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RJLTUQKBCWHJFJ-HKGFEWBUSA-N |
| Fcsp3 | 0.7 |
| Logs | -5.142 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.509 |
| Compound Name | methyl (3R,4bR,6aR,7Z,10bR,12aS)-8-acetyl-7-(2-methoxy-2-oxoethylidene)-3,4b,6a,10b,12a-pentamethyl-1,2,4,4a,5,6,11,12-octahydrochrysene-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 482.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.402198200000003 |
| Inchi | InChI=1S/C30H42O5/c1-19(31)20-9-10-22-28(4,21(20)17-24(32)34-7)14-16-30(6)23-18-27(3,25(33)35-8)12-11-26(23,2)13-15-29(22,30)5/h9-10,17,23H,11-16,18H2,1-8H3/b21-17+/t23?,26-,27-,28+,29+,30-/m1/s1 |
| Smiles | CC(=O)C\1=CC=C2[C@](/C1=C/C(=O)OC)(CC[C@]3([C@]2(CC[C@@]4(C3C[C@](CC4)(C)C(=O)OC)C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hippocratea Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all