Annumuricatin C
PubChem CID: 11489828
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| Compound Synonyms | annumuricatin C, (3S,6S,9S,12S,18S)-12-benzyl-6-(hydroxymethyl)-3-methyl-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo(16.3.0)henicosane-2,5,8,11,14,17-hexone, (3S,6S,9S,12S,18S)-12-benzyl-6-(hydroxymethyl)-3-methyl-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone, CHEMBL503092 |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 967.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,6S,9S,12S,18S)-12-benzyl-6-(hydroxymethyl)-3-methyl-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C27H38N6O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NTRKFALVAIXZGY-OYJIISJGSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -2.519 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.561 |
| Compound Name | Annumuricatin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.28 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.28 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 558.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.448343200000002 |
| Inchi | InChI=1S/C27H38N6O7/c1-15(2)22-26(39)31-19(14-34)24(37)29-16(3)27(40)33-11-7-10-20(33)25(38)28-13-21(35)30-18(23(36)32-22)12-17-8-5-4-6-9-17/h4-6,8-9,15-16,18-20,22,34H,7,10-14H2,1-3H3,(H,28,38)(H,29,37)(H,30,35)(H,31,39)(H,32,36)/t16-,18-,19-,20-,22-/m0/s1 |
| Smiles | C[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)C(C)C)CC3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all