methyl (1S,15R,16S,17S,21S)-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,23-dioxa-3,13-diazahexacyclo[13.7.1.01,13.02,10.04,9.016,21]tricosa-2(10),4,6,8,19-pentaene-20-carboxylate
PubChem CID: 24069165
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4463843, ACon1_002323, BDBM50531271, BRD-K23548641-001-01-9 |
|---|---|
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 998.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1S,15R,16S,17S,21S)-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,23-dioxa-3,13-diazahexacyclo[13.7.1.01,13.02,10.04,9.016,21]tricosa-2(10),4,6,8,19-pentaene-20-carboxylate |
| Prediction Hob | 0.0 |
| Target Id | NPT92 |
| Xlogp | -0.2 |
| Molecular Formula | C27H32N2O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OVRROYYXOBYCSR-GTLZZGQOSA-N |
| Fcsp3 | 0.5925925925925926 |
| Logs | -2.694 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.518 |
| Compound Name | methyl (1S,15R,16S,17S,21S)-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,23-dioxa-3,13-diazahexacyclo[13.7.1.01,13.02,10.04,9.016,21]tricosa-2(10),4,6,8,19-pentaene-20-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.206 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.206 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 544.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.937322630769232 |
| Inchi | InChI=1S/C27H32N2O10/c1-35-24(34)15-11-36-25(38-26-22(33)21(32)20(31)18(10-30)37-26)19-14(15)8-27-23-13(6-7-29(27)9-17(19)39-27)12-4-2-3-5-16(12)28-23/h2-5,11,14,17-22,25-26,28,30-33H,6-10H2,1H3/t14-,17+,18-,19+,20-,21+,22-,25+,26+,27+/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@]34C5=C(CCN3C[C@@H]2O4)C6=CC=CC=C6N5)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients