10-Deacetyl Cephalomannine
PubChem CID: 24721591
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 215.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CC2CC(C)C3CCC4CCC4C3C(CC(C)C3CCCCC3)C(C1)C2 |
| Np Classifier Class | Taxane diterpenoids, Tetracyclic diterpenoids |
| Deep Smiles | C/C=C/C=O)N[C@H][C@H]C=O)O[C@H]C[C@]O)[C@@H]OC=O)cccccc6))))))))[C@@H][C@@]CO[C@@H]4C[C@@H][C@]8C=O)[C@@H]C=C%16C))C%14C)C)))O)))C))O))))))OC=O)C)))))))))))O))cccccc6)))))))))C |
| Heavy Atom Count | 57.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CC2CC(O)C3CCC4OCC4C3C(OC(O)C3CCCCC3)C(C2)C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-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 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H51NO13 |
| Scaffold Graph Node Bond Level | O=C(CCc1ccccc1)OC1C=C2CC(=O)C3CCC4OCC4C3C(OC(=O)c3ccccc3)C(C2)C1 |
| Inchi Key | ADDGUHVEJPNWQZ-FMHZEHHGSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | 10-deacetyl cephalomannine, 10-deacetylcephalomannine |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C(=O)NC, CC(=O)OC, CC(C)=C(C)C, CC(C)=O, CO, COC, COC(C)=O, cC(=O)OC |
| Compound Name | 10-Deacetyl Cephalomannine |
| Exact Mass | 789.336 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 789.336 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 789.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C43H51NO13/c1-8-22(2)37(50)44-31(25-15-11-9-12-16-25)33(48)39(52)55-27-20-43(53)36(56-38(51)26-17-13-10-14-18-26)34-41(7,35(49)32(47)30(23(27)3)40(43,5)6)28(46)19-29-42(34,21-54-29)57-24(4)45/h8-18,27-29,31-34,36,46-48,53H,19-21H2,1-7H3,(H,44,50)/b22-8+/t27-,28-,29+,31-,32+,33+,34-,36-,41+,42-,43-/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)O)C)OC(=O)C6=CC=CC=C6)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:ISBN:9788185042114