ethyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID: 162676376
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| Compound Synonyms | CHEMBL4797593 |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | ethyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C37H58O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VCZONLBXNIVTCA-CEVVOCCSSA-N |
| Fcsp3 | 0.8918918918918919 |
| Logs | -4.98 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.696 |
| Compound Name | ethyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 646.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 646.408 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 646.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.771344400000004 |
| Inchi | InChI=1S/C37H58O9/c1-9-44-30(42)29-27(40)26(39)28(41)31(46-29)45-25-13-14-34(6)22(33(25,4)5)12-15-35(7)23(34)11-10-20-21-18-32(2,3)16-17-37(21,43)24(38)19-36(20,35)8/h10,21-23,25-29,31,39-41,43H,9,11-19H2,1-8H3/t21-,22-,23+,25-,26-,27-,28+,29-,31+,34-,35+,36+,37+/m0/s1 |
| Smiles | CCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC(=O)[C@@]6([C@H]5CC(CC6)(C)C)O)C)C)C)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients