3-O-Methylmalonylcabraleahydroxylactone
PubChem CID: 16215551
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| Compound Synonyms | 3-O-methylmalonylcabraleahydroxylactone, 1-O-methyl 3-O-((3R,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-((2S)-2-methyl-5-oxooxolan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-yl) propanedioate, 1-O-methyl 3-O-[(3R,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanedioate, CHEMBL225604 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 973.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 1-O-methyl 3-O-[(3R,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanedioate |
| Prediction Hob | 0.0 |
| Xlogp | 7.5 |
| Molecular Formula | C31H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ANHOWKNWMOVOFJ-PFVOOUMGSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -5.435 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.059 |
| Compound Name | 3-O-Methylmalonylcabraleahydroxylactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 516.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.347457800000002 |
| Inchi | InChI=1S/C31H48O6/c1-27(2)21-11-16-30(5)22(28(21,3)14-12-23(27)36-26(34)18-25(33)35-7)9-8-19-20(10-15-29(19,30)4)31(6)17-13-24(32)37-31/h19-23H,8-18H2,1-7H3/t19-,20+,21+,22-,23-,28+,29-,30-,31+/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)OC)C)C)[C@@]5(CCC(=O)O5)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