Protoxylocarpin C
PubChem CID: 25222953
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| Compound Synonyms | Protoxylocarpin C, (5R,7R,8R,9R,10R,13S,17S)-17-[(2R,3S,5R)-2-ethoxy-5-[(1R)-2-ethoxy-1-hydroxy-2-methylpropyl]oxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one, (5R,7R,8R,9R,10R,13S,17S)-17-((2R,3S,5R)-2-ethoxy-5-((1R)-2-ethoxy-1-hydroxy-2-methylpropyl)oxolan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta(a)phenanthren-3-one, CHEBI:66782, Q27135412, 1142811-06-0 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (5R,7R,8R,9R,10R,13S,17S)-17-[(2R,3S,5R)-2-ethoxy-5-[(1R)-2-ethoxy-1-hydroxy-2-methylpropyl]oxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C34H54O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OFUNGYZREUEBNU-YCDMDWGMSA-N |
| Fcsp3 | 0.8529411764705882 |
| Logs | -4.943 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.957 |
| Compound Name | Protoxylocarpin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.392 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 558.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.307560000000002 |
| Inchi | InChI=1S/C34H54O6/c1-10-38-29-20(18-22(40-29)28(37)31(5,6)39-11-2)21-12-13-23-32(21,7)16-14-24-33(8)17-15-26(35)30(3,4)25(33)19-27(36)34(23,24)9/h13,15,17,20-22,24-25,27-29,36-37H,10-12,14,16,18-19H2,1-9H3/t20-,21-,22+,24+,25-,27+,28+,29+,32-,33+,34-/m0/s1 |
| Smiles | CCO[C@H]1[C@@H](C[C@@H](O1)[C@H](C(C)(C)OCC)O)[C@@H]2CC=C3[C@]2(CC[C@H]4[C@]3([C@@H](C[C@@H]5[C@@]4(C=CC(=O)C5(C)C)C)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xylocarpus Granatum (Plant) Rel Props:Source_db:cmaup_ingredients