N-[(10S,12R,16S)-3,5,14-trimethoxy-13-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-tetracyclo[9.5.0.02,7.012,16]hexadeca-1(11),2,4,6,14-pentaenyl]formamide
PubChem CID: 156009789
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| Compound Synonyms | CHEMBL4634590 |
|---|---|
| Topological Polar Surface Area | 173.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 984.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | N-[(10S,12R,16S)-3,5,14-trimethoxy-13-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-tetracyclo[9.5.0.02,7.012,16]hexadeca-1(11),2,4,6,14-pentaenyl]formamide |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C26H31NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QTUFQNVBFFGHMJ-AMNMYYQMSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -1.597 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.329 |
| Compound Name | N-[(10S,12R,16S)-3,5,14-trimethoxy-13-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-tetracyclo[9.5.0.02,7.012,16]hexadeca-1(11),2,4,6,14-pentaenyl]formamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 533.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 533.19 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 533.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6137281052631582 |
| Inchi | InChI=1S/C26H31NO11/c1-34-13-7-11-17-16-10(4-5-12(27-9-29)19(17)18(11)20(13)30)6-14(35-2)24(25(16)36-3)38-26-23(33)22(32)21(31)15(8-28)37-26/h6-7,9,11-12,15,18,21-23,26,28,31-33H,4-5,8H2,1-3H3,(H,27,29)/t11-,12+,15-,18-,21-,22+,23-,26+/m1/s1 |
| Smiles | COC1=C[C@H]2[C@@H](C1=O)C3=C2C4=C(C(=C(C=C4CC[C@@H]3NC=O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gloriosa Superba (Plant) Rel Props:Source_db:cmaup_ingredients