[(3R,4aR,6S,6aS,6bS,8aS,11R,12aR,14bS)-11-(benzoyloxymethyl)-6-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-yl] 4-aminobenzoate
PubChem CID: 15475404
Connections displayed (default: 10).
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| Topological Polar Surface Area | 98.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3R,4aR,6S,6aS,6bS,8aS,11R,12aR,14bS)-11-(benzoyloxymethyl)-6-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-yl] 4-aminobenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 9.8 |
| Molecular Formula | C44H59NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRAFKBSUIBLSSV-DUVCPVCPSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -3.6 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.184 |
| Compound Name | [(3R,4aR,6S,6aS,6bS,8aS,11R,12aR,14bS)-11-(benzoyloxymethyl)-6-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-yl] 4-aminobenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 681.439 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 681.439 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 681.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.9325396 |
| Inchi | InChI=1S/C44H59NO5/c1-39(2)33-25-32(46)36-31(42(33,5)19-18-35(39)50-38(48)29-13-15-30(45)16-14-29)17-20-43(6)34-26-40(3,21-22-41(34,4)23-24-44(36,43)7)27-49-37(47)28-11-9-8-10-12-28/h8-16,32-35,46H,17-27,45H2,1-7H3/t32-,33-,34+,35+,40+,41+,42+,43-,44+/m0/s1 |
| Smiles | C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)[C@H](C[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C6=CC=C(C=C6)N)C)O)C)(C)COC(=O)C7=CC=CC=C7 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cucurbita Pepo (Plant) Rel Props:Source_db:cmaup_ingredients