Papyriferic acid
PubChem CID: 441683
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | PAPYRIFERIC ACID, 78782-15-7, CHEBI:7919, 3-[[(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid, CHEMBL224050, C08632, DTXSID301000018, Q27107616, 3-{[12-(Acetyloxy)-25-hydroxy-20,24-epoxydammaran-3-yl]oxy}-3-oxopropanoic acid |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | 3-[[(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C35H56O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RLVAVWQAAQFUOP-GNYBQDBLSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -4.396 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.344 |
| Compound Name | Papyriferic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 604.398 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 604.398 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 604.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.314415000000002 |
| Inchi | InChI=1S/C35H56O8/c1-20(36)41-22-18-24-32(6)14-12-25(42-28(39)19-27(37)38)30(2,3)23(32)11-16-33(24,7)34(8)15-10-21(29(22)34)35(9)17-13-26(43-35)31(4,5)40/h21-26,29,40H,10-19H2,1-9H3,(H,37,38)/t21-,22+,23-,24+,25+,26+,29-,32-,33+,34+,35-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]2[C@]3(CC[C@H](C([C@@H]3CC[C@]2([C@]4([C@H]1[C@H](CC4)[C@@]5(CC[C@@H](O5)C(C)(C)O)C)C)C)(C)C)OC(=O)CC(=O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Betula Platyphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all