(1S,12R,13R,16S,23S)-12-hydroxy-11,12-bis(methoxycarbonyl)-6,8-dioxa-11,20-diazahexacyclo[14.6.1.01,13.02,10.05,9.020,23]tricosa-2(10),3,5(9),17-tetraene-16-carboxylic acid
PubChem CID: 163043535
Connections displayed (default: 10).
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| Topological Polar Surface Area | 135.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 988.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,12R,13R,16S,23S)-12-hydroxy-11,12-bis(methoxycarbonyl)-6,8-dioxa-11,20-diazahexacyclo[14.6.1.01,13.02,10.05,9.020,23]tricosa-2(10),3,5(9),17-tetraene-16-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C24H26N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCDOQWVYVWOCHW-NMLFPHOESA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -3.427 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.801 |
| Compound Name | (1S,12R,13R,16S,23S)-12-hydroxy-11,12-bis(methoxycarbonyl)-6,8-dioxa-11,20-diazahexacyclo[14.6.1.01,13.02,10.05,9.020,23]tricosa-2(10),3,5(9),17-tetraene-16-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.164 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 486.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3569145428571443 |
| Inchi | InChI=1S/C24H26N2O9/c1-32-20(29)24(31)15-6-8-22(19(27)28)7-3-10-25-11-9-23(15,18(22)25)13-4-5-14-17(35-12-34-14)16(13)26(24)21(30)33-2/h3-5,7,15,18,31H,6,8-12H2,1-2H3,(H,27,28)/t15-,18-,22-,23-,24-/m1/s1 |
| Smiles | COC(=O)[C@@]1([C@@H]2CC[C@@]3(C=CCN4[C@H]3[C@]2(CC4)C5=C(N1C(=O)OC)C6=C(C=C5)OCO6)C(=O)O)O |
| 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