(2S)-5-methyl-2-[1-[(5R,8R,9R,10R,13R,14R,17R)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethenyl]-2,3-dihydropyran-6-one
PubChem CID: 156012331
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| Compound Synonyms | CHEMBL4637458 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 927.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S)-5-methyl-2-[1-[(5R,8R,9R,10R,13R,14R,17R)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethenyl]-2,3-dihydropyran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 8.1 |
| Molecular Formula | C30H44O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MJUYFJNJBXIVGC-HXPAAHCUSA-N |
| Fcsp3 | 0.8 |
| Logs | -5.971 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.845 |
| Compound Name | (2S)-5-methyl-2-[1-[(5R,8R,9R,10R,13R,14R,17R)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethenyl]-2,3-dihydropyran-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 452.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.611309800000003 |
| Inchi | InChI=1S/C30H44O3/c1-18-8-10-22(33-26(18)32)19(2)20-12-16-29(6)21(20)9-11-24-28(5)15-14-25(31)27(3,4)23(28)13-17-30(24,29)7/h8,20-24H,2,9-17H2,1,3-7H3/t20-,21+,22-,23-,24+,28-,29+,30+/m0/s1 |
| Smiles | CC1=CC[C@H](OC1=O)C(=C)[C@@H]2CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients