(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 14830838
Connections displayed (default: 10).
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| Topological Polar Surface Area | 34.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 871.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.5 |
| Molecular Formula | C30H46O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UIUBIKFYFKOTAH-HPZVLDIXSA-N |
| Fcsp3 | 0.8 |
| Logs | -5.926 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.178 |
| Compound Name | (5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 438.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.0146152000000015 |
| Inchi | InChI=1S/C30H46O2/c1-19(2)17-21(31)18-20(3)22-11-15-30(8)24-9-10-25-27(4,5)26(32)13-14-28(25,6)23(24)12-16-29(22,30)7/h9,17,20,22-23,25H,10-16,18H2,1-8H3/t20-,22-,23-,25-,28+,29-,30+/m0/s1 |
| Smiles | C[C@@H](CC(=O)C=C(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[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 Dysoxylum Macranthum (Plant) Rel Props:Source_db:cmaup_ingredients