3-O-Malonylepiocotillol Ii
PubChem CID: 44421634
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| Compound Synonyms | 3-O-malonylepiocotillol II, 3-(((3R,5R,8R,9R,10R,13R,14R,17S)-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, 3-[[(3R,5R,8R,9R,10R,13R,14R,17S)-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, CHEMBL224431 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-[[(3R,5R,8R,9R,10R,13R,14R,17S)-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 | 7.5 |
| Molecular Formula | C33H54O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PYEPYIQOBUHNRP-ZLPWZIBNSA-N |
| Fcsp3 | 0.9393939393939394 |
| Logs | -4.932 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.741 |
| Compound Name | 3-O-Malonylepiocotillol Ii |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.392 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 546.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.571691800000001 |
| Inchi | InChI=1S/C33H54O6/c1-28(2)22-12-17-32(7)23(30(22,5)15-13-24(28)38-27(36)19-26(34)35)10-9-20-21(11-16-31(20,32)6)33(8)18-14-25(39-33)29(3,4)37/h20-25,37H,9-19H2,1-8H3,(H,34,35)/t20-,21+,22+,23-,24-,25-,30+,31-,32-,33+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)CC(=O)O)C)C)[C@@]5(CC[C@@H](O5)C(C)(C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Betula Platyphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
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