(1S,9R,15S,16S,17S,18R,21R)-15,17,18-trihydroxy-18-methoxycarbonyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-2-carboxylic acid
PubChem CID: 163075231
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| Topological Polar Surface Area | 131.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 854.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,9R,15S,16S,17S,18R,21R)-15,17,18-trihydroxy-18-methoxycarbonyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-2-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -2.0 |
| Is Pains | False |
| Molecular Formula | C22H26N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SULOEESYHUIYOE-VQKHCLOBSA-N |
| Fcsp3 | 0.6363636363636364 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (1S,9R,15S,16S,17S,18R,21R)-15,17,18-trihydroxy-18-methoxycarbonyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.174 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 430.174 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 430.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1625592064516137 |
| Inchi | InChI=1S/C22H26N2O7/c1-31-17(27)22(30)16(26)19-7-8-21(22)20(9-11-23(15(19)20)10-6-14(19)25)12-4-2-3-5-13(12)24(21)18(28)29/h2-5,14-16,25-26,30H,6-11H2,1H3,(H,28,29)/t14-,15-,16-,19+,20+,21-,22+/m0/s1 |
| Smiles | COC(=O)[C@@]1([C@H]([C@@]23CC[C@]14[C@@]5([C@H]2N(CC[C@@H]3O)CC5)C6=CC=CC=C6N4C(=O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients