[(1R,2S,3R,6S,7S,9S,10S,11S,12R,13S,14R)-2,3,6,9,11,13,14-heptahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
PubChem CID: 100991758
Connections displayed (default: 10).
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| Topological Polar Surface Area | 193.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2S,3R,6S,7S,9S,10S,11S,12R,13S,14R)-2,3,6,9,11,13,14-heptahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C25H35NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | REYPEWVSBJSDJC-YVHRWRGUSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.336 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.395 |
| Compound Name | [(1R,2S,3R,6S,7S,9S,10S,11S,12R,13S,14R)-2,3,6,9,11,13,14-heptahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 509.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 509.226 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 509.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7796001777777783 |
| Inchi | InChI=1S/C25H35NO10/c1-12(2)22(32)16(35-14(27)13-7-6-10-26-13)23(33)18(4)11-21(31)19(22,5)25(23,34)24(36-21)15(28)17(3,29)8-9-20(18,24)30/h6-7,10,12,15-16,26,28-34H,8-9,11H2,1-5H3/t15-,16+,17+,18-,19-,20-,21-,22+,23+,24+,25+/m0/s1 |
| Smiles | CC(C)[C@]1([C@H]([C@]2([C@]3(C[C@]4([C@@]1([C@@]2([C@@]5([C@@]3(CC[C@@]([C@@H]5O)(C)O)O)O4)O)C)O)C)O)OC(=O)C6=CC=CN6)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