(25R)-spirost-5-en-3beta,27-diol
PubChem CID: 52931459
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (25R)-spirost-5-en-3beta,27-diol, LMST01080063 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 735.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,8S,9S,10R,13S,14S,16S,17R)-17-ethyl-16-[(2S,5S)-5-(hydroxymethyl)-2-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C28H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YRUXDYYQHRQPTP-RUYDNTASSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -4.942 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.343 |
| Compound Name | (25R)-spirost-5-en-3beta,27-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 446.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.583566400000001 |
| Inchi | InChI=1S/C28H46O4/c1-5-22-25(32-28(4)13-8-18(16-29)17-31-28)15-24-21-7-6-19-14-20(30)9-11-26(19,2)23(21)10-12-27(22,24)3/h6,18,20-25,29-30H,5,7-17H2,1-4H3/t18-,20-,21+,22-,23-,24-,25-,26-,27+,28-/m0/s1 |
| Smiles | CC[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O[C@]5(CC[C@H](CO5)CO)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Collettii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Phedimus Kamtschaticus (Plant) Rel Props:Source_db:cmaup_ingredients