methyl (1R,7R,8S,17S)-4-chloro-8,13,15,20,22,25-hexahydroxy-29-methyl-11,18,27-trioxo-6-oxaheptacyclo[15.10.2.01,19.03,16.05,14.07,12.021,26]nonacosa-3(16),4,12,14,19,21,23,25,28-nonaene-7-carboxylate
PubChem CID: 162994131
Connections displayed (default: 10).
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| Topological Polar Surface Area | 208.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,7R,8S,17S)-4-chloro-8,13,15,20,22,25-hexahydroxy-29-methyl-11,18,27-trioxo-6-oxaheptacyclo[15.10.2.01,19.03,16.05,14.07,12.021,26]nonacosa-3(16),4,12,14,19,21,23,25,28-nonaene-7-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C31H23ClO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LATFATAGFWRKGB-AETMWBJBSA-N |
| Fcsp3 | 0.2903225806451613 |
| Logs | -3.973 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.884 |
| Compound Name | methyl (1R,7R,8S,17S)-4-chloro-8,13,15,20,22,25-hexahydroxy-29-methyl-11,18,27-trioxo-6-oxaheptacyclo[15.10.2.01,19.03,16.05,14.07,12.021,26]nonacosa-3(16),4,12,14,19,21,23,25,28-nonaene-7-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.088 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.088 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 623.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.191407381818185 |
| Inchi | InChI=1S/C31H23ClO12/c1-9-7-30-8-10-16(15(9)24(38)21(30)25(39)17-11(33)3-4-12(34)18(17)28(30)41)23(37)19-26(40)20-13(35)5-6-14(36)31(20,29(42)43-2)44-27(19)22(10)32/h3-4,7,14-15,33-34,36-37,39-40H,5-6,8H2,1-2H3/t14-,15-,30-,31-/m0/s1 |
| Smiles | CC1=C[C@]23CC4=C([C@H]1C(=O)C2=C(C5=C(C=CC(=C5C3=O)O)O)O)C(=C6C(=C7C(=O)CC[C@@H]([C@@]7(OC6=C4Cl)C(=O)OC)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Soongaricum (Plant) Rel Props:Source_db:cmaup_ingredients