[(2R)-2-[(1aS,1bS,3R,3aR,5S,7bR,9R,9aR)-9-acetyloxy-1a-(acetyloxymethyl)-3-hydroxy-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate
PubChem CID: 14891049
Connections displayed (default: 10).
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| Topological Polar Surface Area | 99.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 902.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R)-2-[(1aS,1bS,3R,3aR,5S,7bR,9R,9aR)-9-acetyloxy-1a-(acetyloxymethyl)-3-hydroxy-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C26H37BrO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVKPDTRBPDKUME-OBWTZDJZSA-N |
| Fcsp3 | 0.8076923076923077 |
| Logs | -4.365 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.726 |
| Compound Name | [(2R)-2-[(1aS,1bS,3R,3aR,5S,7bR,9R,9aR)-9-acetyloxy-1a-(acetyloxymethyl)-3-hydroxy-5,7b-dimethyl-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 | 540.172 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.172 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 541.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.682169800000001 |
| Inchi | InChI=1S/C26H37BrO7/c1-14(28)32-12-23(27)24(4)7-6-18-17(9-24)20(31)8-22-25(18,5)11-21(34-16(3)30)19-10-26(19,22)13-33-15(2)29/h6,17,19-23,31H,7-13H2,1-5H3/t17-,19+,20-,21-,22+,23+,24+,25+,26-/m1/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)COC(=O)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