(3R,5S,8S,10R,13R,14S,17R)-17-[(2S)-4-[(1R)-2,2-dimethylcyclopropyl]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 101117672
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 790.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3R,5S,8S,10R,13R,14S,17R)-17-[(2S)-4-[(1R)-2,2-dimethylcyclopropyl]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 9.6 |
| Molecular Formula | C31H52O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ANQORNJPGYPQIP-LTQGAMPHSA-N |
| Fcsp3 | 0.935483870967742 |
| Logs | -7.459 |
| Rotatable Bond Count | 4.0 |
| Logd | 6.006 |
| Compound Name | (3R,5S,8S,10R,13R,14S,17R)-17-[(2S)-4-[(1R)-2,2-dimethylcyclopropyl]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.325187200000002 |
| Inchi | InChI=1S/C31H52O/c1-20(9-10-21-19-27(21,2)3)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h14,20-22,24-26,32H,9-13,15-19H2,1-8H3/t20-,21+,22+,24+,25+,26+,29-,30+,31-/m0/s1 |
| Smiles | C[C@@H](CC[C@@H]1CC1(C)C)[C@H]2CC[C@@]3([C@@]2(CC=C4[C@H]3CC[C@H]5[C@]4(CC[C@H](C5(C)C)O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Spiranthes Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients