trimethyl (1R,12R,13R,16S,17S,23R)-18-formyl-12,17-dihydroxy-6,8-dioxa-11,20-diazahexacyclo[14.6.1.01,13.02,10.05,9.020,23]tricosa-2(10),3,5(9),18-tetraene-11,12,16-tricarboxylate
PubChem CID: 163068447
Connections displayed (default: 10).
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| Topological Polar Surface Area | 161.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | trimethyl (1R,12R,13R,16S,17S,23R)-18-formyl-12,17-dihydroxy-6,8-dioxa-11,20-diazahexacyclo[14.6.1.01,13.02,10.05,9.020,23]tricosa-2(10),3,5(9),18-tetraene-11,12,16-tricarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C26H28N2O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NGEOGYFJDBXHGB-UPPVHMAQSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -4.368 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.913 |
| Compound Name | trimethyl (1R,12R,13R,16S,17S,23R)-18-formyl-12,17-dihydroxy-6,8-dioxa-11,20-diazahexacyclo[14.6.1.01,13.02,10.05,9.020,23]tricosa-2(10),3,5(9),18-tetraene-11,12,16-tricarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.169 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 544.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.529326753846155 |
| Inchi | InChI=1S/C26H28N2O11/c1-35-21(31)25-7-6-16-24(8-9-27(20(24)25)10-13(11-29)19(25)30)14-4-5-15-18(39-12-38-15)17(14)28(23(33)37-3)26(16,34)22(32)36-2/h4-5,10-11,16,19-20,30,34H,6-9,12H2,1-3H3/t16-,19+,20-,24+,25-,26-/m1/s1 |
| Smiles | COC(=O)[C@@]12CC[C@@H]3[C@@]4([C@H]1N(CC4)C=C([C@@H]2O)C=O)C5=C(C6=C(C=C5)OCO6)N([C@@]3(C(=O)OC)O)C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients