(10R,14S)-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 5318359
Connections displayed (default: 10).
Loading graph...
| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | KDAKWQOIKLMZTC-DBXCNTAMSA-N |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Compound Name | (10R,14S)-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-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 | 440.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.365 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 819.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 440.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (10R,14S)-17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -7.055614400000001 |
| Inchi | InChI=1S/C30H48O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,21-23,25,31H,8,10,12-19H2,1-7H3/b20-9-/t21?,22?,23?,25?,28-,29?,30-/m1/s1 |
| Smiles | CC(CC/C=C(/C)\CO)C1CC[C@]2(C1(CCC3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C |
| Xlogp | 7.6 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C30H48O2 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients