(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 11363739
Connections displayed (default: 10).
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| Topological Polar Surface Area | 65.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 999.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C30H44O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UAMNQQSQGZMOGV-LPNCMRPHSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -5.129 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.442 |
| Compound Name | (7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 484.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.140197400000003 |
| Inchi | InChI=1S/C30H44O5/c1-17(24-16-29(6)26(2,3)34-30(7,33-24)35-29)20-8-9-21-25-22(11-13-28(20,21)5)27(4)12-10-19(31)14-18(27)15-23(25)32/h10,12,14,17,20-25,32H,8-9,11,13,15-16H2,1-7H3/t17-,20+,21-,22-,23+,24+,25-,27-,28+,29+,30-/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)O)C)[C@H]5C[C@@]6(C(O[C@](O5)(O6)C)(C)C)C |
| Nring | 6.0 |
| 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