(3S,5R,8S,9R,10R,13R,14S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 145978418
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4208218 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,5R,8S,9R,10R,13R,14S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 8.5 |
| Molecular Formula | C30H52O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OJLCDBMGLSQMOP-FKLRCNNXSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -5.613 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.583 |
| Compound Name | (3S,5R,8S,9R,10R,13R,14S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 444.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.713612800000001 |
| Inchi | InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)24-14-19-28(6)22-11-12-23-26(3,4)25(31)15-17-27(23,5)21(22)13-18-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22+,23+,24?,25+,27-,28+,29-,30+/m1/s1 |
| Smiles | CC(=CCC[C@@](C)(C1CC[C@@]2([C@@]1(CC[C@@H]3[C@@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients