[(2R)-2-[(1aS,1bS,3S,3aS,5R,7bS,9S,9aS)-9-acetyloxy-3-hydroxy-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate
PubChem CID: 162914652
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 780.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R)-2-[(1aS,1bS,3S,3aS,5R,7bS,9S,9aS)-9-acetyloxy-3-hydroxy-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C24H35BrO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HZCDDFSOFFFHAP-OGIGLYJPSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.076 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.741 |
| Compound Name | [(2R)-2-[(1aS,1bS,3S,3aS,5R,7bS,9S,9aS)-9-acetyloxy-3-hydroxy-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.167 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 483.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.923546600000001 |
| Inchi | InChI=1S/C24H35BrO5/c1-13(26)29-12-21(25)22(3)7-6-16-15(9-22)18(28)8-20-23(4)10-17(23)19(30-14(2)27)11-24(16,20)5/h6,15,17-21,28H,7-12H2,1-5H3/t15-,17+,18-,19-,20-,21-,22+,23+,24+/m0/s1 |
| Smiles | CC(=O)OC[C@@H]([C@@]1(CC=C2[C@H](C1)[C@H](C[C@@H]3[C@@]2(C[C@@H]([C@@H]4[C@]3(C4)C)OC(=O)C)C)O)C)Br |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cymbidium Aloifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Delphinium Dictyocarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Juniperus Serawschanica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ladeania Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligularia Atroviolacea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Peucedanum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Scutellaria Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Trifolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients