benzoyl (1S,2S,4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylate
PubChem CID: 162983907
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| Topological Polar Surface Area | 69.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | benzoyl (1S,2S,4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 11.4 |
| Molecular Formula | C44H56O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HBEBCPGUWLUVFW-OQOUCGSFSA-N |
| Fcsp3 | 0.6136363636363636 |
| Logs | -5.903 |
| Rotatable Bond Count | 7.0 |
| Logd | 6.433 |
| Compound Name | benzoyl (1S,2S,4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 664.413 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 664.413 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 664.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.87637188979592 |
| Inchi | InChI=1S/C44H56O5/c1-27-26-32(40(47)49-39(46)30-16-12-9-13-17-30)31-20-24-43(6)33(37(31)28(27)2)18-19-35-42(5)23-22-36(48-38(45)29-14-10-8-11-15-29)41(3,4)34(42)21-25-44(35,43)7/h8-18,27-28,31-32,34-37H,19-26H2,1-7H3/t27-,28-,31+,32+,34-,35+,36-,37-,42-,43+,44+/m0/s1 |
| Smiles | C[C@H]1C[C@H]([C@H]2CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C6=CC=CC=C6)C)C)[C@H]2[C@H]1C)C)C(=O)OC(=O)C7=CC=CC=C7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients