(5S,9R,10R,13S,14S,17S)-17-[(2S,3R,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 162926703
Connections displayed (default: 10).
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| Topological Polar Surface Area | 65.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 953.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (5S,9R,10R,13S,14S,17S)-17-[(2S,3R,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C32H52O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LEHCWPXGSDLCRO-AUDZZVCWSA-N |
| Fcsp3 | 0.90625 |
| Logs | -4.709 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.819 |
| Compound Name | (5S,9R,10R,13S,14S,17S)-17-[(2S,3R,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.381 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 516.799 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.349030600000002 |
| Inchi | InChI=1S/C32H52O5/c1-28(2)24-11-10-22-21(30(24,5)15-14-25(28)33)13-17-31(6)20(12-16-32(22,31)7)19-18-23(37-27(19)35-8)26(34)29(3,4)36-9/h10,19-21,23-24,26-27,34H,11-18H2,1-9H3/t19-,20+,21+,23-,24-,26+,27+,30-,31+,32-/m1/s1 |
| Smiles | C[C@@]12CC[C@H]3C(=CC[C@H]4[C@@]3(CCC(=O)C4(C)C)C)[C@]1(CC[C@H]2[C@H]5C[C@@H](O[C@@H]5OC)[C@@H](C(C)(C)OC)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thesium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients