[(7R,8R,9R,10S,13R,14R,17R)-17-[(1S)-1-[(2R,4S)-4-acetyloxy-4,5,5-trimethyloxolan-2-yl]ethyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
PubChem CID: 162951926
Connections displayed (default: 10).
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| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(7R,8R,9R,10S,13R,14R,17R)-17-[(1S)-1-[(2R,4S)-4-acetyloxy-4,5,5-trimethyloxolan-2-yl]ethyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C32H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RFAWZROSQFHERW-IPUOZVTBSA-N |
| Fcsp3 | 0.78125 |
| Logs | -4.542 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.014 |
| Compound Name | [(7R,8R,9R,10S,13R,14R,17R)-17-[(1S)-1-[(2R,4S)-4-acetyloxy-4,5,5-trimethyloxolan-2-yl]ethyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 526.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.477026800000003 |
| Inchi | InChI=1S/C32H46O6/c1-18(27-17-32(8,37-20(3)34)29(4,5)38-27)23-9-10-24-28-25(12-14-31(23,24)7)30(6)13-11-22(35)15-21(30)16-26(28)36-19(2)33/h11,13,15,18,23-28H,9-10,12,14,16-17H2,1-8H3/t18-,23+,24+,25+,26+,27+,28+,30+,31+,32-/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2[C@@H](CC4=CC(=O)C=C[C@@]34C)OC(=O)C)C)[C@H]5C[C@](C(O5)(C)C)(C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Patulum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Libanotis Condensata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Oxalis Repens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Polianthes Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients