Daphtenidine C
PubChem CID: 11576707
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| Compound Synonyms | Daphtenidine C, methyl (1R,5S,6R,8R,9S,10S,16R,17R,20R)-8-acetyloxy-9-(acetyloxymethyl)-20-hydroxy-5-methyl-3-azahexacyclo(11.5.1.16,10.01,9.02,6.016,19)icosa-2,13(19)-diene-17-carboxylate, methyl (1R,5S,6R,8R,9S,10S,16R,17R,20R)-8-acetyloxy-9-(acetyloxymethyl)-20-hydroxy-5-methyl-3-azahexacyclo[11.5.1.16,10.01,9.02,6.016,19]icosa-2,13(19)-diene-17-carboxylate, CHEMBL2062999 |
|---|---|
| Topological Polar Surface Area | 111.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1R,5S,6R,8R,9S,10S,16R,17R,20R)-8-acetyloxy-9-(acetyloxymethyl)-20-hydroxy-5-methyl-3-azahexacyclo[11.5.1.16,10.01,9.02,6.016,19]icosa-2,13(19)-diene-17-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C27H35NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NZJXKLKBGZGNEP-MLFDZVGPSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -4.353 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.205 |
| Compound Name | Daphtenidine C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 485.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 485.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 485.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7287774000000016 |
| Inchi | InChI=1S/C27H35NO7/c1-13-11-28-24-25(13)10-20(35-15(3)30)27(12-34-14(2)29)19(22(25)31)8-6-16-5-7-17-18(23(32)33-4)9-26(24,27)21(16)17/h13,17-20,22,31H,5-12H2,1-4H3/t13-,17-,18-,19-,20-,22-,25+,26+,27-/m1/s1 |
| Smiles | C[C@@H]1CN=C2[C@@]13C[C@H]([C@@]4([C@]25C[C@H]([C@@H]6C5=C(CC6)CC[C@@H]4[C@H]3O)C(=O)OC)COC(=O)C)OC(=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphniphyllum Macropodum (Plant) Rel Props:Source_db:cmaup_ingredients