(1S,9R,10R,13S,20S)-9-hydroxy-6-methoxy-8,9-bis(methoxycarbonyl)-8,17-diazapentacyclo[11.6.1.01,10.02,7.017,20]icosa-2(7),3,5,14-tetraene-13-carboxylic acid
PubChem CID: 163011033
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| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 925.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,9R,10R,13S,20S)-9-hydroxy-6-methoxy-8,9-bis(methoxycarbonyl)-8,17-diazapentacyclo[11.6.1.01,10.02,7.017,20]icosa-2(7),3,5,14-tetraene-13-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C24H28N2O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HTNHBWITZORDGY-TYEXRVCRSA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -3.331 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.949 |
| Compound Name | (1S,9R,10R,13S,20S)-9-hydroxy-6-methoxy-8,9-bis(methoxycarbonyl)-8,17-diazapentacyclo[11.6.1.01,10.02,7.017,20]icosa-2(7),3,5,14-tetraene-13-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.185 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.185 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 472.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3087510352941187 |
| Inchi | InChI=1S/C24H28N2O8/c1-32-15-7-4-6-14-17(15)26(21(30)34-3)24(31,20(29)33-2)16-8-10-22(19(27)28)9-5-12-25-13-11-23(14,16)18(22)25/h4-7,9,16,18,31H,8,10-13H2,1-3H3,(H,27,28)/t16-,18-,22-,23-,24-/m1/s1 |
| Smiles | COC1=CC=CC2=C1N([C@@]([C@H]3[C@@]24CCN5[C@@H]4[C@](CC3)(C=CC5)C(=O)O)(C(=O)OC)O)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients