17-(4-Ethyl-1,5-dimethyl-hex-2-enyl)-10,13,14-trimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-cyclopenta[a]phenanthren-3-one
PubChem CID: 6479802
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (10R,13R,14S,17R)-17-[(E,4S)-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13,14-trimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one, 17-(4-Ethyl-1,5-dimethyl-hex-2-enyl)-10,13,14-trimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-cyclopenta[a]phenanthren-3-one |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (10R,13R,14S,17R)-17-[(E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13,14-trimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.9 |
| Molecular Formula | C30H48O |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPNPQGRQWDYFJU-RRKRBZLQSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -6.732 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.933 |
| Compound Name | 17-(4-Ethyl-1,5-dimethyl-hex-2-enyl)-10,13,14-trimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-cyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 424.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.756520600000002 |
| Inchi | InChI=1S/C30H48O/c1-8-22(20(2)3)10-9-21(4)25-14-17-30(7)27-12-11-23-19-24(31)13-16-28(23,5)26(27)15-18-29(25,30)6/h9-10,19-22,25-27H,8,11-18H2,1-7H3/b10-9+/t21?,22-,25-,26?,27?,28+,29-,30+/m1/s1 |
| Smiles | CC[C@H](/C=C/C(C)[C@H]1CC[C@@]2([C@@]1(CCC3C2CCC4=CC(=O)CC[C@]34C)C)C)C(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Source_db:cmaup_ingredients