(10R,13R,14R,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-5-oxoheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 5321958
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 34.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 819.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (10R,13R,14R,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-5-oxoheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C30H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KFQMIVXPEFVNSH-NJRDHMRISA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.942 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.057 |
| Compound Name | (10R,13R,14R,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-5-oxoheptan-2-yl]-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 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.929614400000002 |
| Inchi | InChI=1S/C30H48O2/c1-19(2)24(31)11-9-20(3)21-13-17-30(8)23-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h10,19-22,25H,9,11-18H2,1-8H3/t20-,21-,22?,25?,28+,29+,30-/m0/s1 |
| Smiles | C[C@@H](CCC(=O)C(C)C)[C@@H]1CC[C@@]2([C@@]1(CCC3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Doianum (Plant) Rel Props:Source_db:cmaup_ingredients