[(3R,4aS,6aS,6bS,8aS,11R,12aR,14bS)-11-(benzoyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl] 4-aminobenzoate
PubChem CID: 162854983
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| Topological Polar Surface Area | 78.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3R,4aS,6aS,6bS,8aS,11R,12aR,14bS)-11-(benzoyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl] 4-aminobenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 10.8 |
| Molecular Formula | C44H57NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VKNUHXUEPNYSDN-FRPICWONSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -6.322 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.568 |
| Compound Name | [(3R,4aS,6aS,6bS,8aS,11R,12aR,14bS)-11-(benzoyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl] 4-aminobenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 663.429 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 663.429 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 663.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.454471089795918 |
| Inchi | InChI=1S/C44H57NO4/c1-39(2)34-18-17-33-32(42(34,5)21-20-36(39)49-38(47)30-13-15-31(45)16-14-30)19-22-44(7)35-27-40(3,23-24-41(35,4)25-26-43(33,44)6)28-48-37(46)29-11-9-8-10-12-29/h8-17,19,34-36H,18,20-28,45H2,1-7H3/t34-,35-,36-,40-,41-,42-,43-,44+/m1/s1 |
| Smiles | C[C@]12CC[C@@](C[C@H]1[C@@]3(CC=C4C(=CC[C@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C6=CC=C(C=C6)N)C)[C@]3(CC2)C)C)(C)COC(=O)C7=CC=CC=C7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cucurbita Pepo (Plant) Rel Props:Source_db:cmaup_ingredients