[(1R,2R,3S,6S,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-3-carboxylate
PubChem CID: 46878346
Connections displayed (default: 10).
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| Topological Polar Surface Area | 173.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3S,6S,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C25H35NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | URVDQZDQPQVIGE-FKKLRAJBSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.091 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.648 |
| Compound Name | [(1R,2R,3S,6S,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 493.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 493.231 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 493.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2503428857142866 |
| Inchi | InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-9-26-10-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)6-8-20(18,24)29/h7,9-10,12-13,15,17,26-27,29-33H,6,8,11H2,1-5H3/t13-,15+,17+,18?,19-,20-,21+,22+,23+,24+,25+/m0/s1 |
| Smiles | C[C@H]1CC[C@]2([C@]3([C@@H]1O)[C@]4([C@]5([C@](O3)(CC2([C@@]4([C@@H]([C@@]5(C(C)C)O)OC(=O)C6=CNC=C6)O)C)O)C)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Spigelia Anthelmia (Plant) Rel Props:Source_db:cmaup_ingredients