7-Epicephalomannine
PubChem CID: 44445494
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| Compound Synonyms | 7-Epicephalomannine, CHEMBL400128 |
|---|---|
| Topological Polar Surface Area | 221.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1790.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(Z)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C45H53NO14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DBXFAPJCZABTDR-GHSSGWPPSA-N |
| Fcsp3 | 0.5111111111111111 |
| Logs | -4.744 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.464 |
| Compound Name | 7-Epicephalomannine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 831.347 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 831.347 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 831.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.565454400000001 |
| Inchi | InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9-/t29-,30+,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all