(2S,6R)-6-[(3S,5R,8S,10S,13S,14S)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
PubChem CID: 44559605
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| Compound Synonyms | CHEMBL486206 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,6R)-6-[(3S,5R,8S,10S,13S,14S)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C32H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NDWKRFXQWMPMBW-UCGRRSPDSA-N |
| Fcsp3 | 0.78125 |
| Logs | -4.466 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.132 |
| Compound Name | (2S,6R)-6-[(3S,5R,8S,10S,13S,14S)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 512.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.277232200000002 |
| Inchi | InChI=1S/C32H48O5/c1-19(17-22(34)18-20(2)28(35)36)23-11-15-32(8)25-9-10-26-29(4,5)27(37-21(3)33)13-14-30(26,6)24(25)12-16-31(23,32)7/h11-12,19-20,25-27H,9-10,13-18H2,1-8H3,(H,35,36)/t19-,20+,25-,26+,27+,30-,31-,32+/m1/s1 |
| Smiles | C[C@H](CC(=O)C[C@H](C)C(=O)O)C1=CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all